[1-(thiophen-2-ylmethyl)piperidin-3-yl]methanamine

• ChemBase ID: 15773
• Molecular Formular: C11H18N2S
• Molecular Mass: 210.33902
• Monoisotopic Mass: 210.11906959
• SMILES: C1(CCCN(C1)Cc1cccs1)CN
• Canonical SMILES: NCC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C11H18N2S/c12-7-10-3-1-5-13(8-10)9-11-4-2-6-14-11/h2,4,6,10H,1,3,5,7-9,12H2
• InChIKey: ZCDGCAIFQPSTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(thiophen-2-ylmethyl)piperidin-3-yl]methanamine
• IUPAC Traditional name: [1-(thiophen-2-ylmethyl)piperidin-3-yl]methanamine
• Synonyms: [1-(thiophen-2-ylmethyl)piperidin-3-yl]methanamine; {[1-(2-Thienylmethyl)piperidin-3-yl]methyl}amine; [3-(Methylamino)-1-(2-thienylmethyl)]piperidine

Database IDs

• MDL Number: MFCD06801313
• PubChem SID: 160979080
• PubChem CID: 23004746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.293792
• LogD (pH = 7.4): -2.1238444
• Log P: 1.5408592
• Molar Refractivity: 61.5916 cm^3
• Polarizability: 24.193838 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.447

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%