2-methyl-octahydro-1H-indole

• ChemBase ID: 273568
• Molecular Formular: C9H17N
• Molecular Mass: 139.23798
• Monoisotopic Mass: 139.13609955
• SMILES: N1C2C(CC1C)CCCC2
• Canonical SMILES: CC1CC2C(N1)CCCC2
• InChI: InChI=1S/C9H17N/c1-7-6-8-4-2-3-5-9(8)10-7/h7-10H,2-6H2,1H3
• InChIKey: ZJHBAERTGJSGHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-octahydro-1H-indole
• IUPAC Traditional name: 2-methyl-octahydro-1H-indole
• Synonyms: 2-methyl-octahydro-1H-indole

Database IDs

• MDL Number: MFCD19216499
• PubChem SID: 164329478
• PubChem CID: 15741630

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.327113
• LogD (pH = 7.4): -1.2894875
• Log P: 1.914407
• Molar Refractivity: 42.8664 cm^3
• Polarizability: 17.397926 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.327

Product Information

• Purity: 95%