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

C14H15ClN4 — CID 107810754

IUPAC4-[5-(1-amino-2-methylpropyl)imidazol-1-yl]-3-chlorobenzonitrile
SMILESCC(C)C(N)c1cncn1-c1ccc(C#N)cc1Cl
InChIInChI=1S/C14H15ClN4/c1-9(2)14(17)13-7-18-8-19(13)12-4-3-10(6-16)5-11(12)15/h3-5,7-9,14H,17H2,1-2H3
InChIKeyNMMFRYGIIRLAKH-UHFFFAOYSA-N
MW274.76 g/mol
LogP3.05
Rot. Bonds3

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

4-[5-(1-amino-2-methylpropyl)imidazol-1-yl]-3-chlorobenzonitrile (PubChem CID 107810754) has the molecular formula C14H15ClN4 and a molecular weight of 274.76 g/mol. Its IUPAC name is 4-[5-(1-amino-2-methylpropyl)imidazol-1-yl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[5-(1-amino-2-methylpropyl)imidazol-1-yl]-3-chlorobenzonitrile
PubChem CID107810754
Molecular FormulaC14H15ClN4
Molecular Weight274.76 g/mol
Exact Mass274.10
IUPAC Name4-[5-(1-amino-2-methylpropyl)imidazol-1-yl]-3-chlorobenzonitrile
SMILESCC(C)C(N)c1cncn1-c1ccc(C#N)cc1Cl
InChIInChI=1S/C14H15ClN4/c1-9(2)14(17)13-7-18-8-19(13)12-4-3-10(6-16)5-11(12)15/h3-5,7-9,14H,17H2,1-2H3
InChIKeyNMMFRYGIIRLAKH-UHFFFAOYSA-N
XLogP3.05
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.76
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-chloro-5-methylphenyl)imidazol-4-yl]-2-methylpropan-1-amine
CID 107641151
4-[5-(2-aminoethyl)imidazol-1-yl]-3-chlorobenzonitrile
CID 114003670
(1S)-1-[3-(4-bromo-2-chlorophenyl)imidazol-4-yl]ethanamine
CID 104942107
(1R)-1-[3-(2-chloro-4-fluorophenyl)imidazol-4-yl]ethanamine
CID 104941508
1-[3-(4-chloro-3-fluorophenyl)imidazol-4-yl]-2-methylpropan-1-amine
CID 102969634
1-[3-(4-bromo-2-fluorophenyl)imidazol-4-yl]-2-methylpropan-1-amine
CID 102969435
1-[3-(2,4-dichlorophenyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 114702775
4-[5-(2-amino-3-pyridinyl)imidazol-1-yl]-3-chlorobenzonitrile
CID 107810756
3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile
CID 130706391
1-[3-(2,5-difluoro-4-methylphenyl)imidazol-4-yl]-2-methylpropan-1-amine
CID 103587988
(1R)-1-[3-(2,5-dichlorophenyl)imidazol-4-yl]ethanamine
CID 104941597
3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile
CID 166607590

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-amino-2-methylpropyl)imidazol-1-yl]-3-chlorobenzonitrile?
The IUPAC name of 4-[5-(1-amino-2-methylpropyl)imidazol-1-yl]-3-chlorobenzonitrile (CID 107810754) is 4-[5-(1-amino-2-methylpropyl)imidazol-1-yl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[5-(1-amino-2-methylpropyl)imidazol-1-yl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[5-(1-amino-2-methylpropyl)imidazol-1-yl]-3-chlorobenzonitrile is CC(C)C(N)c1cncn1-c1ccc(C#N)cc1Cl.
What is the InChIKey of 4-[5-(1-amino-2-methylpropyl)imidazol-1-yl]-3-chlorobenzonitrile?
The InChIKey is NMMFRYGIIRLAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4/c1-9(2)14(17)13-7-18-8-19(13)12-4-3-10(6-16)5-11(12)15/h3-5,7-9,14H,17H2,1-2H3.
What are the key properties of 4-[5-(1-amino-2-methylpropyl)imidazol-1-yl]-3-chlorobenzonitrile?
4-[5-(1-amino-2-methylpropyl)imidazol-1-yl]-3-chlorobenzonitrile has a molecular weight of 274.76 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-amino-2-methylpropyl)imidazol-1-yl]-3-chlorobenzonitrile is sourced from PubChem (CID 107810754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).