1-N-(2-aminoethyl)benzene-1,2-diamine

• ChemBase ID: 116474
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c1(c(N)cccc1)NCCN
• Canonical SMILES: NCCNc1ccccc1N
• InChI: InChI=1S/C8H13N3/c9-5-6-11-8-4-2-1-3-7(8)10/h1-4,11H,5-6,9-10H2
• InChIKey: AFQWAHPEBNLBGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(2-aminoethyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-(2-aminoethyl)benzene-1,2-diamine
• Synonyms: N*1*-(2-Aminoethyl)-1,2-benzenediamine; 1-N-(2-aminoethyl)benzene-1,2-diamine

Database IDs

• CAS Number: 128995-76-6
• MDL Number: MFCD06245464
• PubChem SID: 162100999
• PubChem CID: 1579386

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.206831
• LogD (pH = 7.4): -2.337638
• Log P: -0.17988582
• Molar Refractivity: 48.902 cm^3
• Polarizability: 17.828154 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.037
• Hydrophobicity(logP): -0.276

Product Information

• Purity: 95%; 95+%