1-methyl-1H-indol-4-amine

• ChemBase ID: 120115
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: c12ccn(c1cccc2N)C
• Canonical SMILES: Nc1cccc2c1ccn2C
• InChI: InChI=1S/C9H10N2/c1-11-6-5-7-8(10)3-2-4-9(7)11/h2-6H,10H2,1H3
• InChIKey: ODOJPFQQFJVNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indol-4-amine
• IUPAC Traditional name: 1-methylindol-4-amine
• Synonyms: 1-methyl-1H-indol-4-amine; 1-Methyl-1H-indol-4-ylamine

Database IDs

• CAS Number: 85696-95-3
• MDL Number: MFCD08061153
• PubChem SID: 162214468
• PubChem CID: 22170307

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4623551
• LogD (pH = 7.4): 1.4667022
• Log P: 1.4667579
• Molar Refractivity: 46.7416 cm^3
• Polarizability: 18.506243 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.596

Product Information

• Purity: 95%; 97%