1-{[2-(4-chlorophenyl)ethyl]amino}propan-2-ol

• ChemBase ID: 294002
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: CC(O)CNCCc1ccc(Cl)cc1
• Canonical SMILES: CC(CNCCc1ccc(cc1)Cl)O
• InChI: InChI=1S/C11H16ClNO/c1-9(14)8-13-7-6-10-2-4-11(12)5-3-10/h2-5,9,13-14H,6-8H2,1H3
• InChIKey: URWKQIHYBHDHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-chlorophenyl)ethyl]amino}propan-2-ol
• IUPAC Traditional name: 1-{[2-(4-chlorophenyl)ethyl]amino}propan-2-ol
• Synonyms: 1-((4-Chlorophenethyl)amino)propan-2-ol

Database IDs

• CAS Number: 847063-13-2
• MDL Number: MFCD10698793
• PubChem SID: 180679533
• PubChem CID: 11564750

CALCULATED PROPERTIES

• Acid pKa: 15.296614
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.04668
• LogD (pH = 7.4): -0.11156507
• Log P: 2.1507735
• Molar Refractivity: 59.5769 cm^3
• Polarizability: 23.460197 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%