4-[2-amino-1-(pyrrolidin-1-yl)ethyl]-N,N-dimethylaniline

• ChemBase ID: 118309
• Molecular Formular: C14H23N3
• Molecular Mass: 233.35252
• Monoisotopic Mass: 233.18919775
• SMILES: N1(C(c2ccc(N(C)C)cc2)CN)CCCC1
• Canonical SMILES: NCC(c1ccc(cc1)N(C)C)N1CCCC1
• InChI: InChI=1S/C14H23N3/c1-16(2)13-7-5-12(6-8-13)14(11-15)17-9-3-4-10-17/h5-8,14H,3-4,9-11,15H2,1-2H3
• InChIKey: OMAOMESBLDANMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-1-(pyrrolidin-1-yl)ethyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[2-amino-1-(pyrrolidin-1-yl)ethyl]-N,N-dimethylaniline
• Synonyms: [4-(2-amino-1-pyrrolidin-1-ylethyl)phenyl]dimethylamine; 4-(2-amino-1-(pyrrolidin-1-yl)ethyl)-N,N-dimethylaniline

Database IDs

• MDL Number: MFCD09262106
• PubChem SID: 162090054
• PubChem CID: 16642838

CALCULATED PROPERTIES

• Polarizability: 28.558914 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8663526
• LogD (pH = 7.4): -0.57110053
• Log P: 1.6912671
• Molar Refractivity: 74.1903 cm^3

PROPERTIES

Physical Property

• Partition Coefficient: 1.607

Product Information

• Purity: 95+%