2-amino-4-pentyl-5-prop-2-enylbenzene-1,3-dicarbonitrile

C16H19N3 — CID 90136135

IUPAC2-amino-4-pentyl-5-prop-2-enylbenzene-1,3-dicarbonitrile
SMILESC=CCc1cc(C#N)c(N)c(C#N)c1CCCCC
InChIInChI=1S/C16H19N3/c1-3-5-6-8-14-12(7-4-2)9-13(10-17)16(19)15(14)11-18/h4,9H,2-3,5-8,19H2,1H3
InChIKeyXASGJHWHSXKPQK-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.47
Rot. Bonds6

About 2-amino-4-pentyl-5-prop-2-enylbenzene-1,3-dicarbonitrile

2-amino-4-pentyl-5-prop-2-enylbenzene-1,3-dicarbonitrile (PubChem CID 90136135) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-amino-4-pentyl-5-prop-2-enylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-pentyl-5-prop-2-enylbenzene-1,3-dicarbonitrile
PubChem CID90136135
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-amino-4-pentyl-5-prop-2-enylbenzene-1,3-dicarbonitrile
SMILESC=CCc1cc(C#N)c(N)c(C#N)c1CCCCC
InChIInChI=1S/C16H19N3/c1-3-5-6-8-14-12(7-4-2)9-13(10-17)16(19)15(14)11-18/h4,9H,2-3,5-8,19H2,1H3
InChIKeyXASGJHWHSXKPQK-UHFFFAOYSA-N
XLogP3.47
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile
CID 175548476
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
2-docosyl-4,6-dimethylbenzonitrile
CID 170695843
4-prop-2-enylfuran-3-carbonitrile
CID 175739682
5,8-diheptylnaphthalene-2,3-dicarbonitrile
CID 10738197
2-butyl-1-methyl-3-prop-2-enylbenzene
CID 173148760
4-amino-2-methyl-6-propylbenzonitrile
CID 134540319
3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pentylbenzonitrile
CID 13170197
2,6-bis(prop-2-enyl)benzonitrile
CID 67300787
2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
CID 68572639
5-ethenyl-1,2,3-tripentylbenzene
CID 123244940

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-pentyl-5-prop-2-enylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-pentyl-5-prop-2-enylbenzene-1,3-dicarbonitrile (CID 90136135) is 2-amino-4-pentyl-5-prop-2-enylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-pentyl-5-prop-2-enylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-pentyl-5-prop-2-enylbenzene-1,3-dicarbonitrile is C=CCc1cc(C#N)c(N)c(C#N)c1CCCCC.
What is the InChIKey of 2-amino-4-pentyl-5-prop-2-enylbenzene-1,3-dicarbonitrile?
The InChIKey is XASGJHWHSXKPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-3-5-6-8-14-12(7-4-2)9-13(10-17)16(19)15(14)11-18/h4,9H,2-3,5-8,19H2,1H3.
What are the key properties of 2-amino-4-pentyl-5-prop-2-enylbenzene-1,3-dicarbonitrile?
2-amino-4-pentyl-5-prop-2-enylbenzene-1,3-dicarbonitrile has a molecular weight of 253.35 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-pentyl-5-prop-2-enylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 90136135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).