3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2,2-dimethylpropanenitrile

C14H18N2O — CID 107682691

IUPAC3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNC1CCc2cc(O)ccc21
InChIInChI=1S/C14H18N2O/c1-14(2,8-15)9-16-13-6-3-10-7-11(17)4-5-12(10)13/h4-5,7,13,16-17H,3,6,9H2,1-2H3
InChIKeyRXOOAOPOPQZESK-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.52
Rot. Bonds3

About 3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2,2-dimethylpropanenitrile

3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2,2-dimethylpropanenitrile (PubChem CID 107682691) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2,2-dimethylpropanenitrile
PubChem CID107682691
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNC1CCc2cc(O)ccc21
InChIInChI=1S/C14H18N2O/c1-14(2,8-15)9-16-13-6-3-10-7-11(17)4-5-12(10)13/h4-5,7,13,16-17H,3,6,9H2,1-2H3
InChIKeyRXOOAOPOPQZESK-UHFFFAOYSA-N
XLogP2.52
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-ethyl-2-hydroxybutyl)amino]-2,3-dihydro-1H-inden-5-ol
CID 107682417
1-(2-bromoprop-2-enylamino)-2,3-dihydro-1H-inden-5-ol
CID 107682656
5-[(5-hydroxy-2,2-dimethylpentyl)amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 106144036
1-(methoxyamino)-2,3-dihydro-1H-inden-5-ol
CID 103847278
1-[(4-ethylphenyl)methylamino]-2,3-dihydro-1H-inden-5-ol
CID 107682734
1-(2-methylsulfinylethylamino)-2,3-dihydro-1H-inden-5-ol
CID 107682669
1-[2-(trifluoromethylsulfanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol
CID 114187434
1-[2-[cyclopropyl(methyl)amino]ethylamino]-2,3-dihydro-1H-inden-5-ol
CID 107682345
1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-ol
CID 107682163
1-[(3-methylphenyl)methylamino]-2,3-dihydro-1H-inden-5-ol
CID 107681870
8-[(4-hydroxy-2,2-dimethylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 106143367
1-(2-phenylpropylamino)-2,3-dihydro-1H-inden-5-ol
CID 107681875

Frequently Asked Questions

What is the IUPAC name of 3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2,2-dimethylpropanenitrile (CID 107682691) is 3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2,2-dimethylpropanenitrile is CC(C)(C#N)CNC1CCc2cc(O)ccc21.
What is the InChIKey of 3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2,2-dimethylpropanenitrile?
The InChIKey is RXOOAOPOPQZESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-14(2,8-15)9-16-13-6-3-10-7-11(17)4-5-12(10)13/h4-5,7,13,16-17H,3,6,9H2,1-2H3.
What are the key properties of 3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2,2-dimethylpropanenitrile?
3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2,2-dimethylpropanenitrile has a molecular weight of 230.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 107682691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).