3-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine

C18H23N3 — CID 118736630

IUPAC3-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine
SMILESCN(C)c1nc(Cc2ccccc2)cc2c1CCNCC2
InChIInChI=1S/C18H23N3/c1-21(2)18-17-9-11-19-10-8-15(17)13-16(20-18)12-14-6-4-3-5-7-14/h3-7,13,19H,8-12H2,1-2H3
InChIKeyXIAVVRQAPQWNQX-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.43
Rot. Bonds3

About 3-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine

3-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine (PubChem CID 118736630) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine.

Molecular Properties

Compound Name3-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine
PubChem CID118736630
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name3-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine
SMILESCN(C)c1nc(Cc2ccccc2)cc2c1CCNCC2
InChIInChI=1S/C18H23N3/c1-21(2)18-17-9-11-19-10-8-15(17)13-16(20-18)12-14-6-4-3-5-7-14/h3-7,13,19H,8-12H2,1-2H3
InChIKeyXIAVVRQAPQWNQX-UHFFFAOYSA-N
XLogP2.43
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine?
The IUPAC name of 3-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine (CID 118736630) is 3-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine.
What is the SMILES notation for 3-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine?
The canonical SMILES for 3-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine is CN(C)c1nc(Cc2ccccc2)cc2c1CCNCC2.
What is the InChIKey of 3-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine?
The InChIKey is XIAVVRQAPQWNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-21(2)18-17-9-11-19-10-8-15(17)13-16(20-18)12-14-6-4-3-5-7-14/h3-7,13,19H,8-12H2,1-2H3.
What are the key properties of 3-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine?
3-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine has a molecular weight of 281.40 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine is sourced from PubChem (CID 118736630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).