(2-ethylazepin-1-yl)methanediamine

C9H15N3 — CID 70540483

IUPAC(2-ethylazepin-1-yl)methanediamine
SMILESCCC1=CC=CC=CN1C(N)N
InChIInChI=1S/C9H15N3/c1-2-8-6-4-3-5-7-12(8)9(10)11/h3-7,9H,2,10-11H2,1H3
InChIKeyCHUSCKZAIGFHPK-UHFFFAOYSA-N
MW165.24 g/mol
LogP0.87
Rot. Bonds2

About (2-ethylazepin-1-yl)methanediamine

(2-ethylazepin-1-yl)methanediamine (PubChem CID 70540483) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is (2-ethylazepin-1-yl)methanediamine.

Molecular Properties

Compound Name(2-ethylazepin-1-yl)methanediamine
PubChem CID70540483
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name(2-ethylazepin-1-yl)methanediamine
SMILESCCC1=CC=CC=CN1C(N)N
InChIInChI=1S/C9H15N3/c1-2-8-6-4-3-5-7-12(8)9(10)11/h3-7,9H,2,10-11H2,1H3
InChIKeyCHUSCKZAIGFHPK-UHFFFAOYSA-N
XLogP0.87
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2-ethylazepin-1-yl)methanediamine 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-ethylazepin-1-yl)methanediamine?
The IUPAC name of (2-ethylazepin-1-yl)methanediamine (CID 70540483) is (2-ethylazepin-1-yl)methanediamine.
What is the SMILES notation for (2-ethylazepin-1-yl)methanediamine?
The canonical SMILES for (2-ethylazepin-1-yl)methanediamine is CCC1=CC=CC=CN1C(N)N.
What is the InChIKey of (2-ethylazepin-1-yl)methanediamine?
The InChIKey is CHUSCKZAIGFHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-2-8-6-4-3-5-7-12(8)9(10)11/h3-7,9H,2,10-11H2,1H3.
What are the key properties of (2-ethylazepin-1-yl)methanediamine?
(2-ethylazepin-1-yl)methanediamine has a molecular weight of 165.24 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylazepin-1-yl)methanediamine is sourced from PubChem (CID 70540483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).