3-(2,3-dihydro-1H-indol-1-yl)propan-1-amine

• ChemBase ID: 17990
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(c2c(CC1)cccc2)CCCN
• Canonical SMILES: NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C11H16N2/c12-7-3-8-13-9-6-10-4-1-2-5-11(10)13/h1-2,4-5H,3,6-9,12H2
• InChIKey: NRUUORGEWIRLJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-indol-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(2,3-dihydroindol-1-yl)propan-1-amine
• Synonyms: 3-(2,3-Dihydro-indol-1-yl)-propylamine; 3-(2,3-dihydro-1H-indol-1-yl)propan-1-amine; 3-(Indolin-1-yl)propan-1-aMine

Database IDs

• CAS Number: 61123-70-4
• MDL Number: MFCD03011732
• PubChem SID: 160981297
• PubChem CID: 6483816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.640547
• LogD (pH = 7.4): -0.9407649
• Log P: 1.3841541
• Molar Refractivity: 56.6114 cm^3
• Polarizability: 21.423023 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.132

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%