4-butyl-3-phenyl-3H-2-benzazepine

C20H21N — CID 102273814

IUPAC4-butyl-3-phenyl-3H-2-benzazepine
SMILESCCCCC1=Cc2ccccc2C=NC1c1ccccc1
InChIInChI=1S/C20H21N/c1-2-3-9-18-14-17-12-7-8-13-19(17)15-21-20(18)16-10-5-4-6-11-16/h4-8,10-15,20H,2-3,9H2,1H3
InChIKeyVTQVAGOBMSUSKL-UHFFFAOYSA-N
MW275.40 g/mol
LogP5.43
Rot. Bonds4

About 4-butyl-3-phenyl-3H-2-benzazepine

4-butyl-3-phenyl-3H-2-benzazepine (PubChem CID 102273814) has the molecular formula C20H21N and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-butyl-3-phenyl-3H-2-benzazepine.

Molecular Properties

Compound Name4-butyl-3-phenyl-3H-2-benzazepine
PubChem CID102273814
Molecular FormulaC20H21N
Molecular Weight275.40 g/mol
Exact Mass275.17
IUPAC Name4-butyl-3-phenyl-3H-2-benzazepine
SMILESCCCCC1=Cc2ccccc2C=NC1c1ccccc1
InChIInChI=1S/C20H21N/c1-2-3-9-18-14-17-12-7-8-13-19(17)15-21-20(18)16-10-5-4-6-11-16/h4-8,10-15,20H,2-3,9H2,1H3
InChIKeyVTQVAGOBMSUSKL-UHFFFAOYSA-N
XLogP5.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.40
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-butyl-3-phenyl-3H-2-benzazepine 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

3,4-Dihydro-1-(phenylmethyl)isoquinoline
CID 32719
3,4-Dihydroisoquinoline
CID 76705
N-Benzylidenebenzylamine
CID 95831
1-Phenyl-3,4-dihydroisoquinoline
CID 609926
1-Benzyl-3,4-dihydroisoquinoline hydrochloride
CID 45048805
3-Methyl-1-phenethyl-3,4-dihydroisoquinoline hydrochloride
CID 24747746
5-methyl-4,5-dihydro-3h-2-benzazepine-3-spirocyclohexane N-oxide
CID 2847007
N'-(10,11-Dihydro-5H-dibenzo(a,d)-5-cycloheptenyl)-N,N-dimethylformamidine
CID 58276
Benzo(6,7)cyclohept(1,2,3-de)isoquinoline, 1,7,8,12b-tetrahydro-
CID 202158
N-(4-Phenylbenzylidene)benzylamine
CID 4149947
N-Benzylidene-N-(diphenylmethyl)amine
CID 5461747
Benzenemethanamine,N'-(1,1'-biphenyl]-2,2'-diyldimethylidyne)bis-
CID 424649

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-phenyl-3H-2-benzazepine?
The IUPAC name of 4-butyl-3-phenyl-3H-2-benzazepine (CID 102273814) is 4-butyl-3-phenyl-3H-2-benzazepine.
What is the SMILES notation for 4-butyl-3-phenyl-3H-2-benzazepine?
The canonical SMILES for 4-butyl-3-phenyl-3H-2-benzazepine is CCCCC1=Cc2ccccc2C=NC1c1ccccc1.
What is the InChIKey of 4-butyl-3-phenyl-3H-2-benzazepine?
The InChIKey is VTQVAGOBMSUSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N/c1-2-3-9-18-14-17-12-7-8-13-19(17)15-21-20(18)16-10-5-4-6-11-16/h4-8,10-15,20H,2-3,9H2,1H3.
What are the key properties of 4-butyl-3-phenyl-3H-2-benzazepine?
4-butyl-3-phenyl-3H-2-benzazepine has a molecular weight of 275.40 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-phenyl-3H-2-benzazepine is sourced from PubChem (CID 102273814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).