4-(benzylamino)butan-1-ol

• ChemBase ID: 11357
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: N(Cc1ccccc1)CCCCO
• Canonical SMILES: OCCCCNCc1ccccc1
• InChI: InChI=1S/C11H17NO/c13-9-5-4-8-12-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2
• InChIKey: SNRCGOVPZJPRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzylamino)butan-1-ol
• IUPAC Traditional name: 4-(benzylamino)butan-1-ol
• Synonyms: 4-Benzylamino-butan-1-ol

Database IDs

• CAS Number: 59578-63-1
• MDL Number: MFCD00191609
• PubChem SID: 160974664
• PubChem CID: 1790018

CALCULATED PROPERTIES

• Acid pKa: 15.972578
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7701569
• LogD (pH = 7.4): -0.7716529
• Log P: 1.418815
• Molar Refractivity: 55.1083 cm^3
• Polarizability: 21.70145 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false