1-cyclopropyl-2-(3-methoxyphenyl)ethan-1-amine

• ChemBase ID: 243437
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C1(CC1)C(Cc1cc(OC)ccc1)N
• Canonical SMILES: COc1cccc(c1)CC(C1CC1)N
• InChI: InChI=1S/C12H17NO/c1-14-11-4-2-3-9(7-11)8-12(13)10-5-6-10/h2-4,7,10,12H,5-6,8,13H2,1H3
• InChIKey: ZPKBWZXQODCLMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-(3-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 1-cyclopropyl-2-(3-methoxyphenyl)ethanamine
• Synonyms: 1-cyclopropyl-2-(3-methoxyphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD12782746
• PubChem SID: 164299347
• PubChem CID: 61078690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9497317
• LogD (pH = 7.4): -0.42934495
• Log P: 2.0703485
• Molar Refractivity: 57.3618 cm^3
• Polarizability: 22.78985 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.105

Product Information

• Purity: 95%