3-[2-(pyrrolidin-1-yl)ethyl]aniline dihydrochloride

• ChemBase ID: 246340
• Molecular Formular: C12H20Cl2N2
• Molecular Mass: 263.2066
• Monoisotopic Mass: 262.10035401
• SMILES: N1(CCc2cc(N)ccc2)CCCC1.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)CCN1CCCC1.Cl.Cl
• InChI: InChI=1S/C12H18N2.2ClH/c13-12-5-3-4-11(10-12)6-9-14-7-1-2-8-14;;/h3-5,10H,1-2,6-9,13H2;2*1H
• InChIKey: JAXLOIHZSQUWIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144290
• PubChem SID: 164302250
• PubChem CID: 71757960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6415744
• LogD (pH = 7.4): -0.43330508
• Log P: 1.7801753
• Molar Refractivity: 61.5971 cm^3
• Polarizability: 23.271315 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.692

Product Information

• Purity: 95%