(3S)-N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine

C17H22N2 — CID 824569

IUPAC(3S)-N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine
SMILESCCN(CC)C1=NC=CC(c2ccccc2)=C[C@@H]1C
InChIInChI=1S/C17H22N2/c1-4-19(5-2)17-14(3)13-16(11-12-18-17)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3/t14-/m0/s1
InChIKeyHBBYVYNODQXLEK-AWEZNQCLSA-N
MW254.38 g/mol
LogP3.97
Rot. Bonds3

About (3S)-N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine

(3S)-N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine (PubChem CID 824569) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is (3S)-N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine.

Molecular Properties

Compound Name(3S)-N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine
PubChem CID824569
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name(3S)-N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine
SMILESCCN(CC)C1=NC=CC(c2ccccc2)=C[C@@H]1C
InChIInChI=1S/C17H22N2/c1-4-19(5-2)17-14(3)13-16(11-12-18-17)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3/t14-/m0/s1
InChIKeyHBBYVYNODQXLEK-AWEZNQCLSA-N
XLogP3.97
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-N,N-diethyl-4-methyl-2-phenylcyclobuten-1-amine
CID 101352377
2-phenylazete
CID 91343719
7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene
CID 142553617
N,N-diethylaniline
CID 7061
2-N-benzyl-4-N-cyclopropyl-2-N-ethyl-6-phenylpyrimidine-2,4-diamine
CID 112932954
1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 175370493
7-chloro-2-(diethylamino)-5-phenyl-3H-1,4-benzodiazepin-3-ol
CID 12612536
N,N-diethyl-5-phenyl-1,3,4-oxadiazol-2-amine
CID 24304
2-N,2-N-diethyl-5-methyl-6-phenylpyrimidine-2,4-diamine
CID 104846737
N,N-diethylaniline;hydrazine
CID 161037544
N,N-diethyl-2,6-diphenylpyrimidin-4-amine
CID 2057498
5-N-(cyclobutylmethyl)-5-N-ethyl-4-phenyl-1,2-thiazole-3,5-diamine
CID 107403288

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine?
The IUPAC name of (3S)-N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine (CID 824569) is (3S)-N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine.
What is the SMILES notation for (3S)-N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine?
The canonical SMILES for (3S)-N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine is CCN(CC)C1=NC=CC(c2ccccc2)=C[C@@H]1C.
What is the InChIKey of (3S)-N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine?
The InChIKey is HBBYVYNODQXLEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2/c1-4-19(5-2)17-14(3)13-16(11-12-18-17)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine?
(3S)-N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine has a molecular weight of 254.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine is sourced from PubChem (CID 824569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).