2,5,5a,9a-tetrahydro-1-benzazepin-1-amine

C10H14N2 — CID 67037119

IUPAC2,5,5a,9a-tetrahydro-1-benzazepin-1-amine
SMILESNN1CC=CCC2C=CC=CC21
InChIInChI=1S/C10H14N2/c11-12-8-4-3-6-9-5-1-2-7-10(9)12/h1-5,7,9-10H,6,8,11H2
InChIKeyWMHPMZBTXPEYTH-UHFFFAOYSA-N
MW162.24 g/mol
LogP1.23
Rot. Bonds

About 2,5,5a,9a-tetrahydro-1-benzazepin-1-amine

2,5,5a,9a-tetrahydro-1-benzazepin-1-amine (PubChem CID 67037119) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 2,5,5a,9a-tetrahydro-1-benzazepin-1-amine.

Molecular Properties

Compound Name2,5,5a,9a-tetrahydro-1-benzazepin-1-amine
PubChem CID67037119
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name2,5,5a,9a-tetrahydro-1-benzazepin-1-amine
SMILESNN1CC=CCC2C=CC=CC21
InChIInChI=1S/C10H14N2/c11-12-8-4-3-6-9-5-1-2-7-10(9)12/h1-5,7,9-10H,6,8,11H2
InChIKeyWMHPMZBTXPEYTH-UHFFFAOYSA-N
XLogP1.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,5,5a,9a-tetrahydro-1-benzazepin-1-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 2,5,5a,9a-tetrahydro-1-benzazepin-1-amine?
The IUPAC name of 2,5,5a,9a-tetrahydro-1-benzazepin-1-amine (CID 67037119) is 2,5,5a,9a-tetrahydro-1-benzazepin-1-amine.
What is the SMILES notation for 2,5,5a,9a-tetrahydro-1-benzazepin-1-amine?
The canonical SMILES for 2,5,5a,9a-tetrahydro-1-benzazepin-1-amine is NN1CC=CCC2C=CC=CC21.
What is the InChIKey of 2,5,5a,9a-tetrahydro-1-benzazepin-1-amine?
The InChIKey is WMHPMZBTXPEYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c11-12-8-4-3-6-9-5-1-2-7-10(9)12/h1-5,7,9-10H,6,8,11H2.
What are the key properties of 2,5,5a,9a-tetrahydro-1-benzazepin-1-amine?
2,5,5a,9a-tetrahydro-1-benzazepin-1-amine has a molecular weight of 162.24 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5a,9a-tetrahydro-1-benzazepin-1-amine is sourced from PubChem (CID 67037119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).