2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

C12H25ClN2 — CID 45259669

IUPAC2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCCC(CC)CC1CCCCC(N)=N1.Cl
InChIInChI=1S/C12H24N2.ClH/c1-3-10(4-2)9-11-7-5-6-8-12(13)14-11;/h10-11H,3-9H2,1-2H3,(H2,13,14);1H
InChIKeyJNYFPDUQFHJYOP-UHFFFAOYSA-N
MW232.80 g/mol
LogP3.53
Rot. Bonds4

About 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (PubChem CID 45259669) has the molecular formula C12H25ClN2 and a molecular weight of 232.80 g/mol. Its IUPAC name is 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.

Molecular Properties

Compound Name2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
PubChem CID45259669
Molecular FormulaC12H25ClN2
Molecular Weight232.80 g/mol
Exact Mass232.17
IUPAC Name2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCCC(CC)CC1CCCCC(N)=N1.Cl
InChIInChI=1S/C12H24N2.ClH/c1-3-10(4-2)9-11-7-5-6-8-12(13)14-11;/h10-11H,3-9H2,1-2H3,(H2,13,14);1H
InChIKeyJNYFPDUQFHJYOP-UHFFFAOYSA-N
XLogP3.53
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.80
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride 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-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The IUPAC name of 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (CID 45259669) is 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.
What is the SMILES notation for 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The canonical SMILES for 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is CCC(CC)CC1CCCCC(N)=N1.Cl.
What is the InChIKey of 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The InChIKey is JNYFPDUQFHJYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2.ClH/c1-3-10(4-2)9-11-7-5-6-8-12(13)14-11;/h10-11H,3-9H2,1-2H3,(H2,13,14);1H.
What are the key properties of 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride has a molecular weight of 232.80 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is sourced from PubChem (CID 45259669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).