3-[(3-aminopropyl)amino]propan-1-ol

• ChemBase ID: 24268
• Molecular Formular: C6H16N2O
• Molecular Mass: 132.20404
• Monoisotopic Mass: 132.12626314
• SMILES: N(CCCO)CCCN
• Canonical SMILES: NCCCNCCCO
• InChI: InChI=1S/C6H16N2O/c7-3-1-4-8-5-2-6-9/h8-9H,1-7H2
• InChIKey: LJSUIIHXGIFTAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-aminopropyl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(3-aminopropyl)amino]propan-1-ol
• Synonyms: 3-[(3-Aminopropyl)amino]-1-propanol

Database IDs

• MDL Number: MFCD10687242
• PubChem SID: 160987575
• PubChem CID: 13783517

CALCULATED PROPERTIES

• Acid pKa: 15.93384
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -7.301249
• LogD (pH = 7.4): -5.281138
• Log P: -1.5600448
• Molar Refractivity: 38.6663 cm^3
• Polarizability: 15.452998 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false