(4-methoxy-2-methylphenyl)methanamine hydrochloride

• ChemBase ID: 55697
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: c1cc(cc(c1CN)C)OC.Cl
• Canonical SMILES: COc1ccc(c(c1)C)CN.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-7-5-9(11-2)4-3-8(7)6-10;/h3-5H,6,10H2,1-2H3;1H
• InChIKey: MUURKDJIYMPVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-2-methylphenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-methoxy-2-methylphenyl)methanamine hydrochloride
• Synonyms: (4-Methoxy-2-methylbenzyl)amine hydrochloride

Database IDs

• MDL Number: MFCD11045201
• PubChem SID: 162060460
• PubChem CID: 56773705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5346888
• LogD (pH = 7.4): -0.608132
• Log P: 1.4547644
• Molar Refractivity: 46.0358 cm^3
• Polarizability: 17.987398 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false