2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile

C14H15ClN4 — CID 133376620

IUPAC2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile
SMILESCN(CCCn1ccnc1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H15ClN4/c1-18(6-2-7-19-8-5-17-11-19)13-4-3-12(10-16)14(15)9-13/h3-5,8-9,11H,2,6-7H2,1H3
InChIKeyYSTBFOQXXLSBJP-UHFFFAOYSA-N
MW274.76 g/mol
LogP2.93
Rot. Bonds5

About 2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile

2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile (PubChem CID 133376620) has the molecular formula C14H15ClN4 and a molecular weight of 274.76 g/mol. Its IUPAC name is 2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile
PubChem CID133376620
Molecular FormulaC14H15ClN4
Molecular Weight274.76 g/mol
Exact Mass274.10
IUPAC Name2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile
SMILESCN(CCCn1ccnc1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H15ClN4/c1-18(6-2-7-19-8-5-17-11-19)13-4-3-12(10-16)14(15)9-13/h3-5,8-9,11H,2,6-7H2,1H3
InChIKeyYSTBFOQXXLSBJP-UHFFFAOYSA-N
XLogP2.93
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.76
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile (CID 133376620) is 2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile is CN(CCCn1ccnc1)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile?
The InChIKey is YSTBFOQXXLSBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4/c1-18(6-2-7-19-8-5-17-11-19)13-4-3-12(10-16)14(15)9-13/h3-5,8-9,11H,2,6-7H2,1H3.
What are the key properties of 2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile?
2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile has a molecular weight of 274.76 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile is sourced from PubChem (CID 133376620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).