4-(pyrrolidin-1-ylmethyl)aniline hydrochloride

• ChemBase ID: 247534
• Molecular Formular: C11H17ClN2
• Molecular Mass: 212.71908
• Monoisotopic Mass: 212.10802623
• SMILES: N1(Cc2ccc(N)cc2)CCCC1.Cl
• Canonical SMILES: Nc1ccc(cc1)CN1CCCC1.Cl
• InChI: InChI=1S/C11H16N2.ClH/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-13;/h3-6H,1-2,7-9,12H2;1H
• InChIKey: FEAQNMHHJOVWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-ylmethyl)aniline hydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-1-ylmethyl)aniline hydrochloride
• Synonyms: 4-(pyrrolidin-1-ylmethyl)aniline hydrochloride

Database IDs

• CAS Number: 866956-98-1
• MDL Number: MFCD08447180
• PubChem SID: 164303444
• PubChem CID: 17139058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9063457
• LogD (pH = 7.4): -0.644477
• Log P: 1.4915141
• Molar Refractivity: 56.8421 cm^3
• Polarizability: 21.502024 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.38

Product Information

• Purity: 95%
• Salt Data: HCl