[3-(propan-2-yloxy)phenyl]methanamine hydrochloride

• ChemBase ID: 124151
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: c1(OC(C)C)cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)OC(C)C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-8(2)12-10-5-3-4-9(6-10)7-11;/h3-6,8H,7,11H2,1-2H3;1H
• InChIKey: CXDSXQYINHMZOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(propan-2-yloxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: (3-isopropoxyphenyl)methanamine hydrochloride
• Synonyms: (3-isopropoxyphenyl)methanamine hydrochloride

Database IDs

• PubChem SID: 162218504
• PubChem CID: 45918079

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2657114
• LogD (pH = 7.4): -0.27116713
• Log P: 1.714726
• Molar Refractivity: 50.162 cm^3
• Polarizability: 19.912586 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl