4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile

C17H16N2O — CID 49463146

IUPAC4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN[C@@H]2c3ccccc3C[C@@H]2O)cc1
InChIInChI=1S/C17H16N2O/c18-10-12-5-7-13(8-6-12)11-19-17-15-4-2-1-3-14(15)9-16(17)20/h1-8,16-17,19-20H,9,11H2/t16-,17+/m0/s1
InChIKeyFBIFVJBZTXYYBA-DLBZAZTESA-N
MW264.33 g/mol
LogP2.31
Rot. Bonds3

About 4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile

4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile (PubChem CID 49463146) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile
PubChem CID49463146
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN[C@@H]2c3ccccc3C[C@@H]2O)cc1
InChIInChI=1S/C17H16N2O/c18-10-12-5-7-13(8-6-12)11-19-17-15-4-2-1-3-14(15)9-16(17)20/h1-8,16-17,19-20H,9,11H2/t16-,17+/m0/s1
InChIKeyFBIFVJBZTXYYBA-DLBZAZTESA-N
XLogP2.31
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile with MolForge

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Related Compounds

(1R,2S)-1-[(4-tert-butylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463406
1-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-2-ol
CID 71922626
(1R,2S)-1-[(4-propoxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 110910816
(1R,2S)-1-[[4-(2,2-difluoroethoxy)phenyl]methylamino]-2,3-dihydro-1H-inden-2-ol
CID 111466508
(1R,2S)-1-[(3,4-dimethylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463366
(1R,2S)-1-[(3-phenylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 47075671
1-(4-cyanophenyl)-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 60568438
N,2-dibenzyl-2,3-dihydro-1H-inden-1-amine
CID 70031705
4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 97031950
1-[(3-fluoro-4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 71922621
(1R,2S)-1-[(3-phenoxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 52806530
(1R,2R)-N-benzyl-2-methyl-2,3-dihydro-1H-inden-1-amine
CID 101384659

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile (CID 49463146) is 4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile is N#Cc1ccc(CN[C@@H]2c3ccccc3C[C@@H]2O)cc1.
What is the InChIKey of 4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile?
The InChIKey is FBIFVJBZTXYYBA-DLBZAZTESA-N. The full InChI is InChI=1S/C17H16N2O/c18-10-12-5-7-13(8-6-12)11-19-17-15-4-2-1-3-14(15)9-16(17)20/h1-8,16-17,19-20H,9,11H2/t16-,17+/m0/s1.
What are the key properties of 4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile?
4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile has a molecular weight of 264.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 49463146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).