hexane;3-phenylbenzene-1,2-diamine

C18H26N2 — CID 175068745

IUPAChexane;3-phenylbenzene-1,2-diamine
SMILESCCCCCC.Nc1cccc(-c2ccccc2)c1N
InChIInChI=1S/C12H12N2.C6H14/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-3-5-6-4-2/h1-8H,13-14H2;3-6H2,1-2H3
InChIKeyWOUSVTVAQIJIOH-UHFFFAOYSA-N
MW270.42 g/mol
LogP5.10
Rot. Bonds4

About hexane;3-phenylbenzene-1,2-diamine

hexane;3-phenylbenzene-1,2-diamine (PubChem CID 175068745) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is hexane;3-phenylbenzene-1,2-diamine.

Molecular Properties

Compound Namehexane;3-phenylbenzene-1,2-diamine
PubChem CID175068745
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Namehexane;3-phenylbenzene-1,2-diamine
SMILESCCCCCC.Nc1cccc(-c2ccccc2)c1N
InChIInChI=1S/C12H12N2.C6H14/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-3-5-6-4-2/h1-8H,13-14H2;3-6H2,1-2H3
InChIKeyWOUSVTVAQIJIOH-UHFFFAOYSA-N
XLogP5.10
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.42
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hexane;3-phenylbenzene-1,2-diamine 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 hexane;3-phenylbenzene-1,2-diamine?
The IUPAC name of hexane;3-phenylbenzene-1,2-diamine (CID 175068745) is hexane;3-phenylbenzene-1,2-diamine.
What is the SMILES notation for hexane;3-phenylbenzene-1,2-diamine?
The canonical SMILES for hexane;3-phenylbenzene-1,2-diamine is CCCCCC.Nc1cccc(-c2ccccc2)c1N.
What is the InChIKey of hexane;3-phenylbenzene-1,2-diamine?
The InChIKey is WOUSVTVAQIJIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.C6H14/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-3-5-6-4-2/h1-8H,13-14H2;3-6H2,1-2H3.
What are the key properties of hexane;3-phenylbenzene-1,2-diamine?
hexane;3-phenylbenzene-1,2-diamine has a molecular weight of 270.42 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;3-phenylbenzene-1,2-diamine is sourced from PubChem (CID 175068745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).