[1-(4-methoxyphenyl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 116541
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(c2ccc(cc2)OC)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1ccc(cc1)OC
• InChI: InChI=1S/C12H18N2O/c1-15-12-4-2-11(3-5-12)14-7-6-10(8-13)9-14/h2-5,10H,6-9,13H2,1H3
• InChIKey: NKHWOJQUGQNVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methoxyphenyl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [1-(4-methoxyphenyl)pyrrolidin-3-yl]methanamine
• Synonyms: [1-(4-Methoxyphenyl)-3-pyrrolidinyl]methanamine

Database IDs

• MDL Number: MFCD09935615
• PubChem SID: 162101015
• PubChem CID: 24275310

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9463934
• LogD (pH = 7.4): -1.1447332
• Log P: 1.192385
• Molar Refractivity: 62.4498 cm^3
• Polarizability: 23.995602 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.238

Product Information

• Purity: 95+%