[5-chloro-2-(propan-2-yloxy)phenyl]methanamine hydrochloride

• ChemBase ID: 32179
• Molecular Formular: C10H15Cl2NO
• Molecular Mass: 236.1382
• Monoisotopic Mass: 235.05306947
• SMILES: c1(c(OC(C)C)ccc(c1)Cl)CN.Cl
• Canonical SMILES: NCc1cc(Cl)ccc1OC(C)C.Cl
• InChI: InChI=1S/C10H14ClNO.ClH/c1-7(2)13-10-4-3-9(11)5-8(10)6-12;/h3-5,7H,6,12H2,1-2H3;1H
• InChIKey: WXKSSTAVIPPHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-2-(propan-2-yloxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: (5-chloro-2-isopropoxyphenyl)methanamine hydrochloride
• Synonyms: (5-Chloro-2-isopropoxyphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD11226477
• PubChem SID: 160995486
• PubChem CID: 25049769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.53715205
• LogD (pH = 7.4): 0.88339984
• Log P: 2.3187706
• Molar Refractivity: 54.9668 cm^3
• Polarizability: 21.746895 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false