3-{[3-(methylamino)propyl]amino}propan-1-ol

• ChemBase ID: 24497
• Molecular Formular: C7H18N2O
• Molecular Mass: 146.23062
• Monoisotopic Mass: 146.14191321
• SMILES: N(CCCO)CCCNC
• Canonical SMILES: CNCCCNCCCO
• InChI: InChI=1S/C7H18N2O/c1-8-4-2-5-9-6-3-7-10/h8-10H,2-7H2,1H3
• InChIKey: MACUIIDPQRMQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(methylamino)propyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[3-(methylamino)propyl]amino}propan-1-ol
• Synonyms: 3-{[3-(Methylamino)propyl]amino}-1-propanol

Database IDs

• MDL Number: MFCD10687378
• PubChem SID: 160987804
• PubChem CID: 28307208

CALCULATED PROPERTIES

• Acid pKa: 15.93384
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -7.101491
• LogD (pH = 7.4): -5.108487
• Log P: -1.1274644
• Molar Refractivity: 43.4409 cm^3
• Polarizability: 17.296043 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false