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

• ChemBase ID: 116540
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(c2cc(OC)ccc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1cccc(c1)OC
• InChI: InChI=1S/C12H18N2O/c1-15-12-4-2-3-11(7-12)14-6-5-10(8-13)9-14/h2-4,7,10H,5-6,8-9,13H2,1H3
• InChIKey: IVKRKJIBAHHXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09929982
• PubChem SID: 162102320
• PubChem CID: 24275309

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.823136
• LogD (pH = 7.4): -1.1429243
• Log P: 1.192385
• Molar Refractivity: 62.4498 cm^3
• Polarizability: 23.996798 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.275
• Hydrophobicity(logP): 1.076

Product Information

• Purity: 95%; 95+%