3-methyl-4-prop-1-en-2-yl-3H-azepine

C10H13N — CID 163927848

IUPAC3-methyl-4-prop-1-en-2-yl-3H-azepine
SMILESC=C(C)C1=CC=CN=CC1C
InChIInChI=1S/C10H13N/c1-8(2)10-5-4-6-11-7-9(10)3/h4-7,9H,1H2,2-3H3
InChIKeyRGBCABXSZLVBRJ-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.72
Rot. Bonds1

About 3-methyl-4-prop-1-en-2-yl-3H-azepine

3-methyl-4-prop-1-en-2-yl-3H-azepine (PubChem CID 163927848) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 3-methyl-4-prop-1-en-2-yl-3H-azepine.

Molecular Properties

Compound Name3-methyl-4-prop-1-en-2-yl-3H-azepine
PubChem CID163927848
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name3-methyl-4-prop-1-en-2-yl-3H-azepine
SMILESC=C(C)C1=CC=CN=CC1C
InChIInChI=1S/C10H13N/c1-8(2)10-5-4-6-11-7-9(10)3/h4-7,9H,1H2,2-3H3
InChIKeyRGBCABXSZLVBRJ-UHFFFAOYSA-N
XLogP2.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-methyl-4-prop-1-en-2-yl-3H-azepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-prop-1-en-2-yl-3H-azepine?
The IUPAC name of 3-methyl-4-prop-1-en-2-yl-3H-azepine (CID 163927848) is 3-methyl-4-prop-1-en-2-yl-3H-azepine.
What is the SMILES notation for 3-methyl-4-prop-1-en-2-yl-3H-azepine?
The canonical SMILES for 3-methyl-4-prop-1-en-2-yl-3H-azepine is C=C(C)C1=CC=CN=CC1C.
What is the InChIKey of 3-methyl-4-prop-1-en-2-yl-3H-azepine?
The InChIKey is RGBCABXSZLVBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c1-8(2)10-5-4-6-11-7-9(10)3/h4-7,9H,1H2,2-3H3.
What are the key properties of 3-methyl-4-prop-1-en-2-yl-3H-azepine?
3-methyl-4-prop-1-en-2-yl-3H-azepine has a molecular weight of 147.22 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-prop-1-en-2-yl-3H-azepine is sourced from PubChem (CID 163927848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).