1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5R)-1-benzyl-5-methyl-1,4-diazepane

2.1.2 InChI

InChI=1S/C13H20N2/c1-12-7-9-15(10-8-14-12)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/t12-/m1/s1

2.1.3 InChI Key

PQJUKENLCKCHQX-GFCCVEGCSA-N

2.1.4 Canonical SMILES

CC1CCN(CCN1)CC2=CC=CC=C2

2.1.5 Isomeric SMILES

C[C@@H]1CCN(CCN1)CC2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1620097-06-4

2. (5r)-1-benzyl-5-methyl-1,4-diazepane

3. 1h-1,4-diazepine, Hexahydro-5-methyl-1-(phenylmethyl)-, (5r)-

4. Mfcd29075976

5. Schembl17763473

6. Pqjukenlckchqx-gfccvegcsa-n

7. Amy34450

8. Vpc09706

9. Akos030524048

10. Ds-19251

11. Cs-0053139

12. P17167

13. A924444

2.3 Create Date

2011-05-20

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₀N₂
Molecular Weight	204.31 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	15.3
Heavy Atom Count	15
Formal Charge	0
Complexity	175
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 1620097-06-4