[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methanamine

• ChemBase ID: 31473
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(cc(c(cc1OC)C)CN)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN
• InChI: InChI=1S/C12H19NO/c1-8(2)11-6-10(7-13)9(3)5-12(11)14-4/h5-6,8H,7,13H2,1-4H3
• InChIKey: JDSBHCQIHKTZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methanamine
• IUPAC Traditional name: (5-isopropyl-4-methoxy-2-methylphenyl)methanamine
• Synonyms: 5-Isopropyl-4-methoxy-2-methyl-benzylamine

Database IDs

• MDL Number: MFCD07403241
• PubChem SID: 160994780
• PubChem CID: 6500300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29252854
• LogD (pH = 7.4): 0.609728
• Log P: 2.6997736
• Molar Refractivity: 60.2266 cm^3
• Polarizability: 23.44473 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