(3-methoxy-4-propoxyphenyl)methanamine

• ChemBase ID: 45281
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: c1(c(ccc(c1)CN)OCCC)OC
• Canonical SMILES: CCCOc1ccc(cc1OC)CN
• InChI: InChI=1S/C11H17NO2/c1-3-6-14-10-5-4-9(8-12)7-11(10)13-2/h4-5,7H,3,6,8,12H2,1-2H3
• InChIKey: AVHROBKUOLOYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxy-4-propoxyphenyl)methanamine
• IUPAC Traditional name: (3-methoxy-4-propoxyphenyl)methanamine
• Synonyms: 1-(3-methoxy-4-propoxyphenyl)methanamine; (3-Methoxy-4-propoxybenzyl)amine

Database IDs

• CAS Number: 854207-58-2
• MDL Number: MFCD09704266
• PubChem SID: 162050044
• PubChem CID: 16794829

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3173126
• LogD (pH = 7.4): -0.3219226
• Log P: 1.663002
• Molar Refractivity: 56.7304 cm^3
• Polarizability: 22.412266 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.81

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%