3-(4-methoxyphenyl)-2-methylpropane-1,2-diamine

• ChemBase ID: 242461
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: C(Cc1ccc(cc1)OC)(N)(CN)C
• Canonical SMILES: NCC(Cc1ccc(cc1)OC)(N)C
• InChI: InChI=1S/C11H18N2O/c1-11(13,8-12)7-9-3-5-10(14-2)6-4-9/h3-6H,7-8,12-13H2,1-2H3
• InChIKey: MDBPTEVGPIYLQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2-methylpropane-1,2-diamine
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2-methylpropane-1,2-diamine
• Synonyms: 3-(4-methoxyphenyl)-2-methylpropane-1,2-diamine

Database IDs

• MDL Number: MFCD18306061
• PubChem SID: 164298371
• PubChem CID: 14989941

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7548466
• LogD (pH = 7.4): -1.6099632
• Log P: 0.7733641
• Molar Refractivity: 58.0078 cm^3
• Polarizability: 23.20268 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.173

Product Information

• Purity: 95%