2-(3-methylphenyl)-1H-azepine

C13H13N — CID 174971319

IUPAC2-(3-methylphenyl)-1H-azepine
SMILESCc1cccc(C2=CC=CC=CN2)c1
InChIInChI=1S/C13H13N/c1-11-6-5-7-12(10-11)13-8-3-2-4-9-14-13/h2-10,14H,1H3
InChIKeyJWHXIGUNLAAPDT-UHFFFAOYSA-N
MW183.25 g/mol
LogP3.01
Rot. Bonds1

About 2-(3-methylphenyl)-1H-azepine

2-(3-methylphenyl)-1H-azepine (PubChem CID 174971319) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1H-azepine.

Molecular Properties

Compound Name2-(3-methylphenyl)-1H-azepine
PubChem CID174971319
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name2-(3-methylphenyl)-1H-azepine
SMILESCc1cccc(C2=CC=CC=CN2)c1
InChIInChI=1S/C13H13N/c1-11-6-5-7-12(10-11)13-8-3-2-4-9-14-13/h2-10,14H,1H3
InChIKeyJWHXIGUNLAAPDT-UHFFFAOYSA-N
XLogP3.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;1-methyl-3-[3-[3-(3-methylphenyl)phenyl]phenyl]benzene
CID 90845848
methane;1-methyl-3-(4-methylphenyl)benzene
CID 158328523
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
1-methyl-3-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892418
ethane;1-methyl-3-phenylbenzene
CID 142040878
1-(3-methylphenyl)-3-phenyl-5-(3-phenylphenyl)benzene
CID 123280286
ethane;1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 142439051
ethane;1-methyl-3-(3-phenylphenyl)benzene
CID 163289488
1-(3,5-diphenylphenyl)-3-(3-methylphenyl)-5-phenylbenzene
CID 123283333
ethane;methane;1-methyl-3-phenylbenzene
CID 144644852
methanamine;1-methyl-3-phenylbenzene
CID 145414985

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1H-azepine?
The IUPAC name of 2-(3-methylphenyl)-1H-azepine (CID 174971319) is 2-(3-methylphenyl)-1H-azepine.
What is the SMILES notation for 2-(3-methylphenyl)-1H-azepine?
The canonical SMILES for 2-(3-methylphenyl)-1H-azepine is Cc1cccc(C2=CC=CC=CN2)c1.
What is the InChIKey of 2-(3-methylphenyl)-1H-azepine?
The InChIKey is JWHXIGUNLAAPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N/c1-11-6-5-7-12(10-11)13-8-3-2-4-9-14-13/h2-10,14H,1H3.
What are the key properties of 2-(3-methylphenyl)-1H-azepine?
2-(3-methylphenyl)-1H-azepine has a molecular weight of 183.25 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1H-azepine is sourced from PubChem (CID 174971319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).