3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile

C16H22N2 — CID 115231328

IUPAC3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile
SMILESCC(C)(CNCCC#N)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H22N2/c1-16(2,12-18-10-4-9-17)15-8-7-13-5-3-6-14(13)11-15/h7-8,11,18H,3-6,10,12H2,1-2H3
InChIKeyDBNINXOATARODR-UHFFFAOYSA-N
MW242.37 g/mol
LogP2.96
Rot. Bonds5

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

3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile (PubChem CID 115231328) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile
PubChem CID115231328
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile
SMILESCC(C)(CNCCC#N)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H22N2/c1-16(2,12-18-10-4-9-17)15-8-7-13-5-3-6-14(13)11-15/h7-8,11,18H,3-6,10,12H2,1-2H3
InChIKeyDBNINXOATARODR-UHFFFAOYSA-N
XLogP2.96
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]acetonitrile
CID 115131481
N'-[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]-N-methylethane-1,2-diamine
CID 115196158
3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol
CID 115225322
3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231309
2-(2,3-dihydro-1H-inden-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261409
N'-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propane-1,3-diamine
CID 115197541
3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile
CID 115231332
1-cyano-N-[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]formamide
CID 115172769
4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232107
3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231335
3-(2,3-dihydro-1H-inden-5-yl)-N-ethyl-3-methylbutan-1-amine
CID 79830298
2-[[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]amino]acetamide
CID 115260325

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile?
The IUPAC name of 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile (CID 115231328) is 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile.
What is the SMILES notation for 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile?
The canonical SMILES for 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile is CC(C)(CNCCC#N)c1ccc2c(c1)CCC2.
What is the InChIKey of 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile?
The InChIKey is DBNINXOATARODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-16(2,12-18-10-4-9-17)15-8-7-13-5-3-6-14(13)11-15/h7-8,11,18H,3-6,10,12H2,1-2H3.
What are the key properties of 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile?
3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile has a molecular weight of 242.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile is sourced from PubChem (CID 115231328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).