3-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]aniline dihydrochloride

• ChemBase ID: 247123
• Molecular Formular: C14H24Cl2N2
• Molecular Mass: 291.25976
• Monoisotopic Mass: 290.13165414
• SMILES: N1(CC(C(C1)C)C)CCc1cc(N)ccc1.Cl.Cl
• Canonical SMILES: CC1CN(CC1C)CCc1cccc(c1)N.Cl.Cl
• InChI: InChI=1S/C14H22N2.2ClH/c1-11-9-16(10-12(11)2)7-6-13-4-3-5-14(15)8-13;;/h3-5,8,11-12H,6-7,9-10,15H2,1-2H3;2*1H
• InChIKey: XPJPLPSZPLVWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]aniline dihydrochloride
• IUPAC Traditional name: 3-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]aniline dihydrochloride
• Synonyms: 3-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]aniline dihydrochloride

Database IDs

• PubChem SID: 164303033
• PubChem CID: 71758152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.97774345
• LogD (pH = 7.4): -0.22713314
• Log P: 2.5101209
• Molar Refractivity: 70.5403 cm^3
• Polarizability: 26.964626 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.56

Product Information

• Purity: 95%