2-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)ethan-1-amine

• ChemBase ID: 17014
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: c1(C(N2CCCC2)CN)ccc(cc1)OC
• Canonical SMILES: NCC(c1ccc(cc1)OC)N1CCCC1
• InChI: InChI=1S/C13H20N2O/c1-16-12-6-4-11(5-7-12)13(10-14)15-8-2-3-9-15/h4-7,13H,2-3,8-10,14H2,1H3
• InChIKey: MQRPNOSBMHBKSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)ethanamine
• Synonyms: 2-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)ethanamine; 2-(4-Methoxy-phenyl)-2-pyrrolidin-1-yl-ethylamine; 2-(4-methoxyphenyl)-2-pyrrolidinylethylamine; 2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine

Database IDs

• CAS Number: 31466-55-4
• MDL Number: MFCD01631941
• PubChem SID: 160980321
• PubChem CID: 3158581

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8009243
• LogD (pH = 7.4): -0.5098329
• Log P: 1.425552
• Molar Refractivity: 66.2249 cm^3
• Polarizability: 26.233402 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.761

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%