4-[2-(pyrrolidin-1-yl)ethyl]aniline

• ChemBase ID: 16808
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: c1(CCN2CCCC2)ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)CCN1CCCC1
• InChI: InChI=1S/C12H18N2/c13-12-5-3-11(4-6-12)7-10-14-8-1-2-9-14/h3-6H,1-2,7-10,13H2
• InChIKey: WAOKZNBDXFOXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyrrolidin-1-yl)ethyl]aniline
• IUPAC Traditional name: 4-[2-(pyrrolidin-1-yl)ethyl]aniline
• Synonyms: 4-[2-(1-pyrrolidinyl)ethyl]aniline; 4-(2-Pyrrolidin-1-yl-ethyl)-phenylamine; 4-[2-(pyrrolidin-1-yl)ethyl]aniline; 4-(2-PYRROLIDIN-1-YL-ETHYL)-ANILINE

Database IDs

• CAS Number: 168897-20-9
• MDL Number: MFCD04114507
• PubChem SID: 160980115
• PubChem CID: 6487047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.687632
• LogD (pH = 7.4): -0.6195197
• Log P: 1.7801753
• Molar Refractivity: 61.5971 cm^3
• Polarizability: 23.27045 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%