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

• ChemBase ID: 308026
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1(c(OC(C)C)ccc(c1)Cl)CN
• Canonical SMILES: NCc1cc(Cl)ccc1OC(C)C
• InChI: InChI=1S/C10H14ClNO/c1-7(2)13-10-4-3-9(11)5-8(10)6-12/h3-5,7H,6,12H2,1-2H3
• InChIKey: QJABTPMLNAWQEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1094273-44-5
• MDL Number: MFCD11053904

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