1-[3-(pyrrolidin-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 236625
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(c2cc(C(N)C)ccc2)CCCC1
• Canonical SMILES: CC(c1cccc(c1)N1CCCC1)N
• InChI: InChI=1S/C12H18N2/c1-10(13)11-5-4-6-12(9-11)14-7-2-3-8-14/h4-6,9-10H,2-3,7-8,13H2,1H3
• InChIKey: AISTVZGIGYAOLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(pyrrolidin-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[3-(pyrrolidin-1-yl)phenyl]ethanamine
• Synonyms: 1-[3-(pyrrolidin-1-yl)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD22369827
• PubChem SID: 164292535
• PubChem CID: 71695344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0260863
• LogD (pH = 7.4): -0.30652633
• Log P: 2.0294306
• Molar Refractivity: 60.9198 cm^3
• Polarizability: 23.346478 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.682

Product Information

• Purity: 95%