4-[1-(cyclopropylamino)ethyl]phenol hydrochloride

• ChemBase ID: 270389
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: N(C1CC1)C(c1ccc(cc1)O)C.Cl
• Canonical SMILES: CC(c1ccc(cc1)O)NC1CC1.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-8(12-10-4-5-10)9-2-6-11(13)7-3-9;/h2-3,6-8,10,12-13H,4-5H2,1H3;1H
• InChIKey: AUZZSSLKUGEJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(cyclopropylamino)ethyl]phenol hydrochloride
• IUPAC Traditional name: 4-[1-(cyclopropylamino)ethyl]phenol hydrochloride
• Synonyms: 4-[1-(cyclopropylamino)ethyl]phenol hydrochloride

Database IDs

• MDL Number: MFCD17480380
• PubChem SID: 164326299
• PubChem CID: 50988119

CALCULATED PROPERTIES

• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.139005
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.049367
• LogD (pH = 7.4): 0.1067003
• Log P: 1.4253664
• Molar Refractivity: 52.9169 cm^3
• Polarizability: 20.94621 Å^3

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.736

Product Information

• Purity: 95%