3-{[(4-chlorophenyl)methyl]amino}propan-1-ol

• ChemBase ID: 306796
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1(Cl)ccc(cc1)CNCCCO
• Canonical SMILES: OCCCNCc1ccc(cc1)Cl
• InChI: InChI=1S/C10H14ClNO/c11-10-4-2-9(3-5-10)8-12-6-1-7-13/h2-5,12-13H,1,6-8H2
• InChIKey: IIECOMXFSFQMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chlorophenyl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(4-chlorophenyl)methyl]amino}propan-1-ol
• Synonyms: 3-[(4-chlorobenzyl)amino]propan-1-ol

Database IDs

• CAS Number: 73037-90-8
• MDL Number: MFCD04595189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6266477
• LogD (pH = 7.4): -0.3640669
• Log P: 1.5054971
• Molar Refractivity: 55.2685 cm^3
• Polarizability: 21.695751 Å^3
• Polar Surface Area: 32.26 Å^2