3-prop-2-enyl-3H-azepin-2-amine

C9H12N2 — CID 141023882

IUPAC3-prop-2-enyl-3H-azepin-2-amine
SMILESC=CCC1C=CC=CN=C1N
InChIInChI=1S/C9H12N2/c1-2-5-8-6-3-4-7-11-9(8)10/h2-4,6-8H,1,5H2,(H2,10,11)
InChIKeyYUEUMBXUXHQIDM-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.62
Rot. Bonds2

About 3-prop-2-enyl-3H-azepin-2-amine

3-prop-2-enyl-3H-azepin-2-amine (PubChem CID 141023882) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 3-prop-2-enyl-3H-azepin-2-amine.

Molecular Properties

Compound Name3-prop-2-enyl-3H-azepin-2-amine
PubChem CID141023882
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name3-prop-2-enyl-3H-azepin-2-amine
SMILESC=CCC1C=CC=CN=C1N
InChIInChI=1S/C9H12N2/c1-2-5-8-6-3-4-7-11-9(8)10/h2-4,6-8H,1,5H2,(H2,10,11)
InChIKeyYUEUMBXUXHQIDM-UHFFFAOYSA-N
XLogP1.62
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-prop-2-enyl-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

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-3H-azepin-2-amine?
The IUPAC name of 3-prop-2-enyl-3H-azepin-2-amine (CID 141023882) is 3-prop-2-enyl-3H-azepin-2-amine.
What is the SMILES notation for 3-prop-2-enyl-3H-azepin-2-amine?
The canonical SMILES for 3-prop-2-enyl-3H-azepin-2-amine is C=CCC1C=CC=CN=C1N.
What is the InChIKey of 3-prop-2-enyl-3H-azepin-2-amine?
The InChIKey is YUEUMBXUXHQIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-5-8-6-3-4-7-11-9(8)10/h2-4,6-8H,1,5H2,(H2,10,11).
What are the key properties of 3-prop-2-enyl-3H-azepin-2-amine?
3-prop-2-enyl-3H-azepin-2-amine has a molecular weight of 148.21 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-3H-azepin-2-amine is sourced from PubChem (CID 141023882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).