CAS 661489-23-2

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Also known as: 661489-23-2, (e)-3-(4-amino-3,5-dimethylphenyl)acrylonitrile hcl, (e)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;hydrochloride, (e)-3-(4-amino-3,5-dimethylphenyl)-2-propenenitrile hydrochloride, Schembl12492574, Schembl12492576

Molecular Formula

C₁₁H₁₃ClN₂

Molecular Weight

208.69 g/mol

InChI Key

DHBOHGCHPDMVOD-BJILWQEISA-N

1 2D Structure

CAS 661489-23-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;hydrochloride

2.1.2 InChI

InChI=1S/C11H12N2.ClH/c1-8-6-10(4-3-5-12)7-9(2)11(8)13;/h3-4,6-7H,13H2,1-2H3;1H/b4-3+;

2.1.3 InChI Key

DHBOHGCHPDMVOD-BJILWQEISA-N

2.1.4 Canonical SMILES

CC1=CC(=CC(=C1N)C)C=CC#N.Cl

2.1.5 Isomeric SMILES

CC1=CC(=CC(=C1N)C)/C=C/C#N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 661489-23-2

2. (e)-3-(4-amino-3,5-dimethylphenyl)acrylonitrile Hcl

3. (e)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;hydrochloride

4. (e)-3-(4-amino-3,5-dimethylphenyl)-2-propenenitrile Hydrochloride

5. Schembl12492574

6. Schembl12492576

7. Dtxsid50738205

8. (e)-3-(4-amino-3,5-dimethylphenyl)acrylonitrilehydrochloride

9. Bcp12734

10. (2e)-3-(4-amino-3,5-dimethylphenyl)-2-propenenitrile Hydrochloride

11. Mfcd18711816

12. Akos016008808

13. Ds-4603

14. Cs-0153727

15. A867517

16. J-501907

17. (2e)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile Hydrochloride

18. (2e)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile--hydrogen Chloride (1/1)

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₃ClN₂
Molecular Weight	208.69 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	208.0767261 g/mol
Monoisotopic Mass	208.0767261 g/mol
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	224
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2