(1R)-N-methyl-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine

• ChemBase ID: 1963
• Molecular Formular: C13H15N
• Molecular Mass: 185.2649
• Monoisotopic Mass: 185.12044949
• SMILES: C#CCN(C)[C@@H]1CCc2c1cccc2
• Canonical SMILES: C#CCN([C@@H]1CCc2c1cccc2)C
• InChI: InChI=1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/m1/s1
• InChIKey: CSVGVHNFFZWQJU-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-N-methyl-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine
• IUPAC Traditional name: (1R)-N-methyl-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine
• Synonyms: N-Methyl-N-Propargyl-1(R)-Aminoindan

Database IDs

• PubChem SID: 46507649; 160965418
• PubChem CID: 5289295

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.2281827
• LogD (pH = 7.4): 1.5138748
• Log P: 2.68695
• Molar Refractivity: 59.7617 cm^3
• Polarizability: 22.892353 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.59
• LOG S: -3.71
• Solubility (Water): 3.65e-02 g/l

DETAILS

DrugBank - DB02211

Drug information: experimental