2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile

C15H18N4 — CID 62221269

IUPAC2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile
SMILESCCCNCc1nccn1Cc1ccccc1C#N
InChIInChI=1S/C15H18N4/c1-2-7-17-11-15-18-8-9-19(15)12-14-6-4-3-5-13(14)10-16/h3-6,8-9,17H,2,7,11-12H2,1H3
InChIKeyPNUVBGHIOCVMSP-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.30
Rot. Bonds6

About 2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile

2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile (PubChem CID 62221269) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile
PubChem CID62221269
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile
SMILESCCCNCc1nccn1Cc1ccccc1C#N
InChIInChI=1S/C15H18N4/c1-2-7-17-11-15-18-8-9-19(15)12-14-6-4-3-5-13(14)10-16/h3-6,8-9,17H,2,7,11-12H2,1H3
InChIKeyPNUVBGHIOCVMSP-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

2-[[2-[(tert-butylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 62223246
2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile
CID 63096527
2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile
CID 113350342
N-[[1-[(2,5-dimethylphenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 55048661
N-[(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 46784352
N-[[1-[(2,6-dichlorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 55048807
2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile
CID 82561566
2-[[2-[2-(4-chlorophenyl)ethyl]imidazol-1-yl]methyl]benzonitrile
CID 82561434
N-[[1-(quinolin-2-ylmethyl)imidazol-2-yl]methyl]propan-1-amine
CID 62222860
2-[[2-[2-(4-methoxyphenyl)ethyl]imidazol-1-yl]methyl]benzonitrile
CID 82561426
2-fluoro-3-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 107119125
4-[[2-(ethylaminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 55048804

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile (CID 62221269) is 2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile is CCCNCc1nccn1Cc1ccccc1C#N.
What is the InChIKey of 2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile?
The InChIKey is PNUVBGHIOCVMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-2-7-17-11-15-18-8-9-19(15)12-14-6-4-3-5-13(14)10-16/h3-6,8-9,17H,2,7,11-12H2,1H3.
What are the key properties of 2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile?
2-[[2-(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 2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 62221269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).