2-methoxy-5-(pyrrolidin-1-ylmethyl)aniline

• ChemBase ID: 270128
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(Cc2cc(c(cc2)OC)N)CCCC1
• Canonical SMILES: COc1ccc(cc1N)CN1CCCC1
• InChI: InChI=1S/C12H18N2O/c1-15-12-5-4-10(8-11(12)13)9-14-6-2-3-7-14/h4-5,8H,2-3,6-7,9,13H2,1H3
• InChIKey: DFCHYLHKWPSOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(pyrrolidin-1-ylmethyl)aniline
• IUPAC Traditional name: 2-methoxy-5-(pyrrolidin-1-ylmethyl)aniline
• Synonyms: 2-methoxy-5-(pyrrolidin-1-ylmethyl)aniline

Database IDs

• MDL Number: MFCD11114619
• PubChem SID: 164326038
• PubChem CID: 28102815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.914144
• LogD (pH = 7.4): -0.36437994
• Log P: 1.3338429
• Molar Refractivity: 63.3053 cm^3
• Polarizability: 23.994602 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 1.652

Product Information

• Purity: 95%