3,3-dimethyl-octahydro-1H-indole

• ChemBase ID: 244717
• Molecular Formular: C10H19N
• Molecular Mass: 153.26456
• Monoisotopic Mass: 153.15174961
• SMILES: N1CC(C2C1CCCC2)(C)C
• Canonical SMILES: CC1(C)CNC2C1CCCC2
• InChI: InChI=1S/C10H19N/c1-10(2)7-11-9-6-4-3-5-8(9)10/h8-9,11H,3-7H2,1-2H3
• InChIKey: FYIBXGADAOXNGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-octahydro-1H-indole
• IUPAC Traditional name: 3,3-dimethyl-octahydroindole
• Synonyms: 3,3-dimethyl-octahydro-1H-indole

Database IDs

• MDL Number: MFCD23144012
• PubChem SID: 164300627
• PubChem CID: 71695312

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0006256
• LogD (pH = 7.4): -0.9566715
• Log P: 2.2408056
• Molar Refractivity: 47.3173 cm^3
• Polarizability: 19.244478 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.846

Product Information

• Purity: 95%