2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile

C14H23N3 — CID 139791034

IUPAC2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile
SMILESCCCCCCCc1nc(C(C)C#N)c(C)[nH]1
InChIInChI=1S/C14H23N3/c1-4-5-6-7-8-9-13-16-12(3)14(17-13)11(2)10-15/h11H,4-9H2,1-3H3,(H,16,17)
InChIKeyTWVSGRFEJMEYHV-UHFFFAOYSA-N
MW233.36 g/mol
LogP3.86
Rot. Bonds7

About 2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile

2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile (PubChem CID 139791034) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile.

Molecular Properties

Compound Name2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile
PubChem CID139791034
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile
SMILESCCCCCCCc1nc(C(C)C#N)c(C)[nH]1
InChIInChI=1S/C14H23N3/c1-4-5-6-7-8-9-13-16-12(3)14(17-13)11(2)10-15/h11H,4-9H2,1-3H3,(H,16,17)
InChIKeyTWVSGRFEJMEYHV-UHFFFAOYSA-N
XLogP3.86
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.86
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-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile
CID 139791027
1-(2-decyl-5-methyl-1H-imidazol-4-yl)ethanamine
CID 141279063
1-(5-methyl-2-nonyl-1H-imidazol-4-yl)propan-1-amine
CID 141279115
1-(5-methyl-2-undecyl-1H-imidazol-4-yl)propan-1-amine
CID 141279090
2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole
CID 160690132
2-(2-undecyl-1H-imidazol-5-yl)propanenitrile
CID 161351780
4-chloro-5-methyl-2-tetradecyl-1H-imidazole
CID 163997972
4-bromo-2-heptadecyl-5-methyl-1H-imidazole
CID 101319950
4-bromo-5-methyl-2-tetradecyl-1H-imidazole
CID 101319947
2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid
CID 167093860
2-pentyl-1H-imidazole-4,5-dicarbonitrile
CID 66953159
5-methyl-2-octyl-1H-imidazole;hydrate
CID 172776370

Frequently Asked Questions

What is the IUPAC name of 2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile?
The IUPAC name of 2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile (CID 139791034) is 2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile.
What is the SMILES notation for 2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile?
The canonical SMILES for 2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile is CCCCCCCc1nc(C(C)C#N)c(C)[nH]1.
What is the InChIKey of 2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile?
The InChIKey is TWVSGRFEJMEYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-4-5-6-7-8-9-13-16-12(3)14(17-13)11(2)10-15/h11H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile?
2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile has a molecular weight of 233.36 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile is sourced from PubChem (CID 139791034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).