4-[5-(2-aminoethyl)imidazol-1-yl]-3-chlorobenzonitrile

C12H11ClN4 — CID 114003670

IUPAC4-[5-(2-aminoethyl)imidazol-1-yl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(-n2cncc2CCN)c(Cl)c1
InChIInChI=1S/C12H11ClN4/c13-11-5-9(6-15)1-2-12(11)17-8-16-7-10(17)3-4-14/h1-2,5,7-8H,3-4,14H2
InChIKeyVFCMSDDZXFHWJL-UHFFFAOYSA-N
MW246.70 g/mol
LogP1.90
Rot. Bonds3

About 4-[5-(2-aminoethyl)imidazol-1-yl]-3-chlorobenzonitrile

4-[5-(2-aminoethyl)imidazol-1-yl]-3-chlorobenzonitrile (PubChem CID 114003670) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is 4-[5-(2-aminoethyl)imidazol-1-yl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[5-(2-aminoethyl)imidazol-1-yl]-3-chlorobenzonitrile
PubChem CID114003670
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC Name4-[5-(2-aminoethyl)imidazol-1-yl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(-n2cncc2CCN)c(Cl)c1
InChIInChI=1S/C12H11ClN4/c13-11-5-9(6-15)1-2-12(11)17-8-16-7-10(17)3-4-14/h1-2,5,7-8H,3-4,14H2
InChIKeyVFCMSDDZXFHWJL-UHFFFAOYSA-N
XLogP1.90
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-chlorophenyl)imidazol-4-yl]ethanamine
CID 114717018
2-[3-(3,4-dichlorophenyl)imidazol-4-yl]ethanamine
CID 114716286
4-[5-(1-amino-2-methylpropyl)imidazol-1-yl]-3-chlorobenzonitrile
CID 107810754
[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methanamine
CID 107608533
2-[3-(2-bromo-3-chlorophenyl)imidazol-4-yl]ethanamine
CID 103482103
4-[5-(2-amino-3-pyridinyl)imidazol-1-yl]-3-chlorobenzonitrile
CID 107810756
[3-(2-chloro-4-fluorophenyl)imidazol-4-yl]methanamine
CID 114702535
3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile
CID 63086876
4-[5-(2-aminoethyl)imidazol-1-yl]phenol
CID 84671540
1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile
CID 114650817
[3-(2-bromo-4-chlorophenyl)imidazol-4-yl]methanamine
CID 114706823
2-[3-(5-methyl-3-pyridinyl)imidazol-4-yl]ethanamine
CID 107587222

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoethyl)imidazol-1-yl]-3-chlorobenzonitrile?
The IUPAC name of 4-[5-(2-aminoethyl)imidazol-1-yl]-3-chlorobenzonitrile (CID 114003670) is 4-[5-(2-aminoethyl)imidazol-1-yl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[5-(2-aminoethyl)imidazol-1-yl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[5-(2-aminoethyl)imidazol-1-yl]-3-chlorobenzonitrile is N#Cc1ccc(-n2cncc2CCN)c(Cl)c1.
What is the InChIKey of 4-[5-(2-aminoethyl)imidazol-1-yl]-3-chlorobenzonitrile?
The InChIKey is VFCMSDDZXFHWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4/c13-11-5-9(6-15)1-2-12(11)17-8-16-7-10(17)3-4-14/h1-2,5,7-8H,3-4,14H2.
What are the key properties of 4-[5-(2-aminoethyl)imidazol-1-yl]-3-chlorobenzonitrile?
4-[5-(2-aminoethyl)imidazol-1-yl]-3-chlorobenzonitrile has a molecular weight of 246.70 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminoethyl)imidazol-1-yl]-3-chlorobenzonitrile is sourced from PubChem (CID 114003670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).