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

C16H23N3 — CID 79742184

IUPAC3-[(5-amino-2,3-dihydro-1H-inden-1-yl)-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)C1CCc2cc(N)ccc21
InChIInChI=1S/C16H23N3/c1-12(2)11-19(9-3-8-17)16-7-4-13-10-14(18)5-6-15(13)16/h5-6,10,12,16H,3-4,7,9,11,18H2,1-2H3
InChIKeyUVSMGVDZURKKOP-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.13
Rot. Bonds5

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

3-[(5-amino-2,3-dihydro-1H-inden-1-yl)-(2-methylpropyl)amino]propanenitrile (PubChem CID 79742184) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-[(5-amino-2,3-dihydro-1H-inden-1-yl)-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5-amino-2,3-dihydro-1H-inden-1-yl)-(2-methylpropyl)amino]propanenitrile
PubChem CID79742184
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-[(5-amino-2,3-dihydro-1H-inden-1-yl)-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)C1CCc2cc(N)ccc21
InChIInChI=1S/C16H23N3/c1-12(2)11-19(9-3-8-17)16-7-4-13-10-14(18)5-6-15(13)16/h5-6,10,12,16H,3-4,7,9,11,18H2,1-2H3
InChIKeyUVSMGVDZURKKOP-UHFFFAOYSA-N
XLogP3.13
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2,3-dihydro-1H-isoindol-5-amine
CID 21988160
4-[(4aS,5R,9bS)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline
CID 55850
2-ethyl-2,3-dihydro-1H-isoindol-5-amine
CID 24278731
Benzenamine, 4-(2,3,4,4a,5,9b-hexahydro-1-methyl-1H-indeno(1,2-b)pyridin-5-yl)-, (4a-alpha,5-beta,9b-alpha)-
CID 3033733
Benzenamine, 4-(2,3,4,4a,5,9b-hexahydro-1-methyl-1H-indeno(1,2-b)pyridin-5-yl)-, (4a-alpha,5-alpha,9b-alpha)-
CID 3033738
2,3-dihydro-1H-indene-1,6-diamine
CID 18356524
4-[(Dimethylamino)methyl]-3-methylaniline
CID 67304575
4-[(4aS,5S,9bS)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline
CID 55876
(1E)-1-[[4-(dimethylamino)phenyl]methylidene]-2,3-dihydroinden-5-amine
CID 53315280
2-propyl-2,3-dihydro-1H-isoindol-5-amine
CID 43175779
2-butyl-2,3-dihydro-1H-isoindol-5-amine
CID 43370058
2,3-Dihydro-2-(3-methylbutyl)-1H-isoindol-5-amine
CID 43370061

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2,3-dihydro-1H-inden-1-yl)-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[(5-amino-2,3-dihydro-1H-inden-1-yl)-(2-methylpropyl)amino]propanenitrile (CID 79742184) is 3-[(5-amino-2,3-dihydro-1H-inden-1-yl)-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[(5-amino-2,3-dihydro-1H-inden-1-yl)-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[(5-amino-2,3-dihydro-1H-inden-1-yl)-(2-methylpropyl)amino]propanenitrile is CC(C)CN(CCC#N)C1CCc2cc(N)ccc21.
What is the InChIKey of 3-[(5-amino-2,3-dihydro-1H-inden-1-yl)-(2-methylpropyl)amino]propanenitrile?
The InChIKey is UVSMGVDZURKKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-12(2)11-19(9-3-8-17)16-7-4-13-10-14(18)5-6-15(13)16/h5-6,10,12,16H,3-4,7,9,11,18H2,1-2H3.
What are the key properties of 3-[(5-amino-2,3-dihydro-1H-inden-1-yl)-(2-methylpropyl)amino]propanenitrile?
3-[(5-amino-2,3-dihydro-1H-inden-1-yl)-(2-methylpropyl)amino]propanenitrile has a molecular weight of 257.38 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2,3-dihydro-1H-inden-1-yl)-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 79742184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).