4-{[(cyclopropylmethyl)amino]methyl}phenol hydrochloride

• ChemBase ID: 266407
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: C1CC1CNCc1ccc(cc1)O.Cl
• Canonical SMILES: Oc1ccc(cc1)CNCC1CC1.Cl
• InChI: InChI=1S/C11H15NO.ClH/c13-11-5-3-10(4-6-11)8-12-7-9-1-2-9;/h3-6,9,12-13H,1-2,7-8H2;1H
• InChIKey: ADWRQQKWHIXKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(cyclopropylmethyl)amino]methyl}phenol hydrochloride
• IUPAC Traditional name: 4-{[(cyclopropylmethyl)amino]methyl}phenol hydrochloride
• Synonyms: 4-{[(cyclopropylmethyl)amino]methyl}phenol hydrochloride

Database IDs

• MDL Number: MFCD15209665
• PubChem SID: 164322317
• PubChem CID: 47002691

CALCULATED PROPERTIES

• Acid pKa: 9.115703
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1932193
• LogD (pH = 7.4): -0.30098078
• Log P: 1.146531
• Molar Refractivity: 53.2289 cm^3
• Polarizability: 20.946667 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.816

Product Information

• Purity: 95%