3-[(2-aminophenyl)amino]propan-1-ol

• ChemBase ID: 267790
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1(c(N)cccc1)NCCCO
• Canonical SMILES: OCCCNc1ccccc1N
• InChI: InChI=1S/C9H14N2O/c10-8-4-1-2-5-9(8)11-6-3-7-12/h1-2,4-5,11-12H,3,6-7,10H2
• InChIKey: GZNFEOAHZBEZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminophenyl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(2-aminophenyl)amino]propan-1-ol
• Synonyms: 3-[(2-aminophenyl)amino]propan-1-ol

Database IDs

• MDL Number: MFCD11642957
• PubChem SID: 164323700
• PubChem CID: 12401222

CALCULATED PROPERTIES

• Acid pKa: 15.933136
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.19356674
• LogD (pH = 7.4): -0.015856009
• Log P: -0.013044284
• Molar Refractivity: 52.1099 cm^3
• Polarizability: 18.751621 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.019

Product Information

• Purity: 95%