4,6-dimethyl-2,3-dihydro-1H-indole

• ChemBase ID: 257027
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: c12c(c(cc(c2)C)C)CCN1
• Canonical SMILES: Cc1cc(C)c2c(c1)NCC2
• InChI: InChI=1S/C10H13N/c1-7-5-8(2)9-3-4-11-10(9)6-7/h5-6,11H,3-4H2,1-2H3
• InChIKey: ZDTVMIZTUFHUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2,3-dihydro-1H-indole
• IUPAC Traditional name: 4,6-dimethyl-2,3-dihydro-1H-indole
• Synonyms: 4,6-dimethylindoline

Database IDs

• MDL Number: MFCD09743002
• PubChem SID: 164312937
• PubChem CID: 11252094

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4334261
• LogD (pH = 7.4): 2.5116603
• Log P: 2.5127552
• Molar Refractivity: 49.6438 cm^3
• Polarizability: 17.896688 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 2.774

Product Information

• Purity: 95%