8-chloro-4-(3-imidazol-1-ylpropylamino)quinoline-3-carbonitrile

C16H14ClN5 — CID 91953630

IUPAC8-chloro-4-(3-imidazol-1-ylpropylamino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Cl)cccc2c1NCCCn1ccnc1
InChIInChI=1S/C16H14ClN5/c17-14-4-1-3-13-15(12(9-18)10-21-16(13)14)20-5-2-7-22-8-6-19-11-22/h1,3-4,6,8,10-11H,2,5,7H2,(H,20,21)
InChIKeyNLRCNAZDQXCDEU-UHFFFAOYSA-N
MW311.78 g/mol
LogP3.46
Rot. Bonds5

About 8-chloro-4-(3-imidazol-1-ylpropylamino)quinoline-3-carbonitrile

8-chloro-4-(3-imidazol-1-ylpropylamino)quinoline-3-carbonitrile (PubChem CID 91953630) has the molecular formula C16H14ClN5 and a molecular weight of 311.78 g/mol. Its IUPAC name is 8-chloro-4-(3-imidazol-1-ylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(3-imidazol-1-ylpropylamino)quinoline-3-carbonitrile
PubChem CID91953630
Molecular FormulaC16H14ClN5
Molecular Weight311.78 g/mol
Exact Mass311.09
IUPAC Name8-chloro-4-(3-imidazol-1-ylpropylamino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Cl)cccc2c1NCCCn1ccnc1
InChIInChI=1S/C16H14ClN5/c17-14-4-1-3-13-15(12(9-18)10-21-16(13)14)20-5-2-7-22-8-6-19-11-22/h1,3-4,6,8,10-11H,2,5,7H2,(H,20,21)
InChIKeyNLRCNAZDQXCDEU-UHFFFAOYSA-N
XLogP3.46
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile
CID 75484891
3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine
CID 104833984
6-(3-imidazol-1-ylpropylamino)pyridine-3-carbonitrile
CID 28880579
4-(3-imidazol-1-ylpropylamino)pyridine-2-carbonitrile
CID 62924993
3-chloro-2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61325720
2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline
CID 62084776
2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile
CID 107543580
8-methyl-4-(propylamino)quinoline-3-carbonitrile
CID 62190067
5,7-dichloro-N-(3-imidazol-1-ylpropyl)-2,1,3-benzothiadiazol-4-amine
CID 65476228
4-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 84598886
N-(3-imidazol-1-ylpropyl)-8-methylquinazolin-4-amine
CID 75483061
8-amino-4-(3-propan-2-yloxypropylamino)quinoline-3-carbonitrile
CID 22238973

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-imidazol-1-ylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(3-imidazol-1-ylpropylamino)quinoline-3-carbonitrile (CID 91953630) is 8-chloro-4-(3-imidazol-1-ylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(3-imidazol-1-ylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(3-imidazol-1-ylpropylamino)quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cccc2c1NCCCn1ccnc1.
What is the InChIKey of 8-chloro-4-(3-imidazol-1-ylpropylamino)quinoline-3-carbonitrile?
The InChIKey is NLRCNAZDQXCDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5/c17-14-4-1-3-13-15(12(9-18)10-21-16(13)14)20-5-2-7-22-8-6-19-11-22/h1,3-4,6,8,10-11H,2,5,7H2,(H,20,21).
What are the key properties of 8-chloro-4-(3-imidazol-1-ylpropylamino)quinoline-3-carbonitrile?
8-chloro-4-(3-imidazol-1-ylpropylamino)quinoline-3-carbonitrile has a molecular weight of 311.78 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-imidazol-1-ylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 91953630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).