6-(3-methylphenyl)-3H-azepine

C13H13N — CID 143731473

IUPAC6-(3-methylphenyl)-3H-azepine
SMILESCc1cccc(C2=CN=CCC=C2)c1
InChIInChI=1S/C13H13N/c1-11-5-4-7-12(9-11)13-6-2-3-8-14-10-13/h2,4-10H,3H2,1H3
InChIKeyQONSWMZAWYCWQF-UHFFFAOYSA-N
MW183.25 g/mol
LogP3.37
Rot. Bonds1

About 6-(3-methylphenyl)-3H-azepine

6-(3-methylphenyl)-3H-azepine (PubChem CID 143731473) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 6-(3-methylphenyl)-3H-azepine.

Molecular Properties

Compound Name6-(3-methylphenyl)-3H-azepine
PubChem CID143731473
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name6-(3-methylphenyl)-3H-azepine
SMILESCc1cccc(C2=CN=CCC=C2)c1
InChIInChI=1S/C13H13N/c1-11-5-4-7-12(9-11)13-6-2-3-8-14-10-13/h2,4-10H,3H2,1H3
InChIKeyQONSWMZAWYCWQF-UHFFFAOYSA-N
XLogP3.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-cyclopenta-1,4-dien-1-yl-3-methylbenzene;ethane;2-(4-methylphenyl)pyrazine
CID 143530069
4-cyclohexa-1,5-dien-1-yl-2-(3-methylphenyl)pyridine
CID 144573791
ethane;1-methyl-3-[3-[3-(3-methylphenyl)phenyl]phenyl]benzene
CID 90845848
1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene
CID 145050039
4-(3-methylphenyl)cyclohexa-2,4-dien-1-imine
CID 100944532
1-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)benzene
CID 145174438
1,3-dimethyl-5-[3-methyl-5-[3-methyl-5-(3-methylphenyl)phenyl]phenyl]benzene
CID 140856009
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503
methane;1-methyl-3-(4-methylphenyl)benzene
CID 158328523
1-methyl-3-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892418
ethane;1-methyl-3-phenylbenzene
CID 142040878
1-(3-methylphenyl)-7,8-dihydroisoquinoline
CID 71147862

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylphenyl)-3H-azepine?
The IUPAC name of 6-(3-methylphenyl)-3H-azepine (CID 143731473) is 6-(3-methylphenyl)-3H-azepine.
What is the SMILES notation for 6-(3-methylphenyl)-3H-azepine?
The canonical SMILES for 6-(3-methylphenyl)-3H-azepine is Cc1cccc(C2=CN=CCC=C2)c1.
What is the InChIKey of 6-(3-methylphenyl)-3H-azepine?
The InChIKey is QONSWMZAWYCWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N/c1-11-5-4-7-12(9-11)13-6-2-3-8-14-10-13/h2,4-10H,3H2,1H3.
What are the key properties of 6-(3-methylphenyl)-3H-azepine?
6-(3-methylphenyl)-3H-azepine has a molecular weight of 183.25 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylphenyl)-3H-azepine is sourced from PubChem (CID 143731473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).