3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile

C15H18N4 — CID 106719183

IUPAC3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile
SMILESCCCNCc1cn(Cc2cccc(C#N)c2)cn1
InChIInChI=1S/C15H18N4/c1-2-6-17-9-15-11-19(12-18-15)10-14-5-3-4-13(7-14)8-16/h3-5,7,11-12,17H,2,6,9-10H2,1H3
InChIKeyKQNULUSRJRTUKK-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.30
Rot. Bonds6

About 3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile

3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile (PubChem CID 106719183) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile
PubChem CID106719183
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile
SMILESCCCNCc1cn(Cc2cccc(C#N)c2)cn1
InChIInChI=1S/C15H18N4/c1-2-6-17-9-15-11-19(12-18-15)10-14-5-3-4-13(7-14)8-16/h3-5,7,11-12,17H,2,6,9-10H2,1H3
InChIKeyKQNULUSRJRTUKK-UHFFFAOYSA-N
XLogP2.30
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647905
N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719188
N-[[1-[(2,6-difluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719254
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
CID 106718650
2-methoxy-N-[[1-[(3-methoxyphenyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106720570
N-methyl-1-[1-[(3-methylphenyl)methyl]imidazol-4-yl]methanamine
CID 83886789
N-[2-(1-benzylimidazol-4-yl)ethyl]propan-1-amine
CID 79985350
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-methoxybenzonitrile
CID 106718872
3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 106720186
N-[[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 114204643
N-[[1-[(1-methylindazol-3-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719107
N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106718946

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile (CID 106719183) is 3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile is CCCNCc1cn(Cc2cccc(C#N)c2)cn1.
What is the InChIKey of 3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile?
The InChIKey is KQNULUSRJRTUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-2-6-17-9-15-11-19(12-18-15)10-14-5-3-4-13(7-14)8-16/h3-5,7,11-12,17H,2,6,9-10H2,1H3.
What are the key properties of 3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile?
3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile has a molecular weight of 254.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 106719183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).