4-(pyrrolidin-1-ylmethyl)aniline dihydrochloride

• ChemBase ID: 144351
• Molecular Formular: C11H18Cl2N2
• Molecular Mass: 249.18002
• Monoisotopic Mass: 248.08470395
• SMILES: c1cc(ccc1CN1CCCC1)N.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)CN1CCCC1.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-13;;/h3-6H,1-2,7-9,12H2;2*1H
• InChIKey: PZJBIHWTIFYQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-ylmethyl)aniline dihydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-1-ylmethyl)aniline dihydrochloride
• Synonyms: 4-(Pyrrolidin-1-ylmethyl)aniline dihydrochloride; 4-(pyrrolidin-1-ylmethyl)aniline dihydrochloride

Database IDs

• MDL Number: MFCD06673132
• PubChem SID: 162238566
• PubChem CID: 16247398

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: 160 - 162°C
• Hydrophobicity(logP): 1.383

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H18Cl2N2

DETAILS

Sigma Aldrich - CBR00965

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
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