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Also known as: 1034975-35-3, Tert-butyl 2-amino-4-(4-methyl-1-piperazinyl)benzoate, Mfcd26384463, Schembl589358, Tert-butyl2-amino-4-(4-methyl-1-piperazinyl)benzoate, Bcp30769
Molecular Formula
C16H25N3O2
Molecular Weight
291.39  g/mol
InChI Key
DIFVPEGUJIXKOC-UHFFFAOYSA-N

CAS 1034975-35-3
1 2D Structure

CAS 1034975-35-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate
2.1.2 InChI
InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)13-6-5-12(11-14(13)17)19-9-7-18(4)8-10-19/h5-6,11H,7-10,17H2,1-4H3
2.1.3 InChI Key
DIFVPEGUJIXKOC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(C)OC(=O)C1=C(C=C(C=C1)N2CCN(CC2)C)N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1034975-35-3

2. Tert-butyl 2-amino-4-(4-methyl-1-piperazinyl)benzoate

3. Mfcd26384463

4. Schembl589358

5. Tert-butyl2-amino-4-(4-methyl-1-piperazinyl)benzoate

6. Bcp30769

7. Akos032961177

8. As-69159

9. Sy060689

10. Cs-0059763

11. W16873

12. A921415

13. A1-14364

14. T-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate

15. Tert-butyl2-amino-4-(4-methylpiperazin-1-yl)benzoate

16. 2-amino-4-(4-methyl-piperazin-1-yl)-benzoic Acid Tert-butyl Ester

17. Tert-butyl 2-amino-4-(4-methyl-1-piperazinyl)benzoate Pound>>t-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate

2.3 Create Date
2012-11-30
3 Chemical and Physical Properties
Molecular Weight 291.39 g/mol
Molecular Formula C16H25N3O2
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass291.19467705 g/mol
Monoisotopic Mass291.19467705 g/mol
Topological Polar Surface Area58.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity359
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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