2-(pyrrolidin-1-ylmethyl)aniline

• ChemBase ID: 18775
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: c1(CN2CCCC2)c(N)cccc1
• Canonical SMILES: Nc1ccccc1CN1CCCC1
• InChI: InChI=1S/C11H16N2/c12-11-6-2-1-5-10(11)9-13-7-3-4-8-13/h1-2,5-6H,3-4,7-9,12H2
• InChIKey: GWPIHNDIYNLVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-ylmethyl)aniline; 2-[(pyrrolidin-1-yl)methyl]aniline
• IUPAC Traditional name: 2-(pyrrolidin-1-ylmethyl)aniline
• Synonyms: 2-(Pyrrolidin-1-ylmethyl)aniline; 2-(pyrrolidin-1-ylmethyl)aniline; 2-Pyrrolidin-1-ylmethyl-phenylamine; 2-PYRROLIDIN-1-YLMETHYL-ANILINE

Database IDs

• CAS Number: 55727-59-8
• MDL Number: MFCD01546257
• PubChem SID: 160982082
• PubChem CID: 264311

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8686175
• LogD (pH = 7.4): -0.51480925
• Log P: 1.4915141
• Molar Refractivity: 56.8421 cm^3
• Polarizability: 21.502317 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.333

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C11H16N2

DETAILS

Sigma Aldrich - CBR00332

Other Notes
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Legal Information
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