3-(pyrrolidin-1-yl)aniline

• ChemBase ID: 17441
• Molecular Formular: C10H14N2
• Molecular Mass: 162.23156
• Monoisotopic Mass: 162.11569846
• SMILES: c1(N2CCCC2)cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C10H14N2/c11-9-4-3-5-10(8-9)12-6-1-2-7-12/h3-5,8H,1-2,6-7,11H2
• InChIKey: DNPBFTQZONVQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)aniline
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)aniline
• Synonyms: 3-Pyrrolidin-1-yl-phenylamine; 1-(3-Aminophenyl)pyrrolidine; 3-(Pyrrolidin-1-yl)aniline 97%; 3-pyrrolidin-1-ylaniline; 3-(pyrrolidin-1-yl)aniline

Database IDs

• CAS Number: 115833-93-7
• MDL Number: MFCD05259334
• PubChem SID: 160980748
• PubChem CID: 1518808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3304049
• LogD (pH = 7.4): 1.6520292
• Log P: 1.6581612
• Molar Refractivity: 52.728 cm^3
• Polarizability: 19.25901 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.714

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 97%