1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-amine

• ChemBase ID: 236916
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: N1(Cc2cc(cc(c2)OC)OC)CC(CC1)N
• Canonical SMILES: COc1cc(CN2CCC(C2)N)cc(c1)OC
• InChI: InChI=1S/C13H20N2O2/c1-16-12-5-10(6-13(7-12)17-2)8-15-4-3-11(14)9-15/h5-7,11H,3-4,8-9,14H2,1-2H3
• InChIKey: UHNGLBZXWIODDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-amine
• IUPAC Traditional name: 1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-amine
• Synonyms: 1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-amine

Database IDs

• MDL Number: MFCD17927944
• PubChem SID: 164292826
• PubChem CID: 62069321

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7910469
• LogD (pH = 7.4): -1.4116614
• Log P: 0.7505181
• Molar Refractivity: 68.0435 cm^3
• Polarizability: 26.891611 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.441

Product Information

• Purity: 95%