5-chloro-2-methoxy-4-[[4-(propan-2-ylamino)cyclohexyl]amino]benzonitrile

C17H24ClN3O — CID 23068068

IUPAC5-chloro-2-methoxy-4-[[4-(propan-2-ylamino)cyclohexyl]amino]benzonitrile
SMILESCOc1cc(NC2CCC(NC(C)C)CC2)c(Cl)cc1C#N
InChIInChI=1S/C17H24ClN3O/c1-11(2)20-13-4-6-14(7-5-13)21-16-9-17(22-3)12(10-19)8-15(16)18/h8-9,11,13-14,20-21H,4-7H2,1-3H3
InChIKeyBRCKIVBSWNCZMN-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.94
Rot. Bonds5

About 5-chloro-2-methoxy-4-[[4-(propan-2-ylamino)cyclohexyl]amino]benzonitrile

5-chloro-2-methoxy-4-[[4-(propan-2-ylamino)cyclohexyl]amino]benzonitrile (PubChem CID 23068068) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-[[4-(propan-2-ylamino)cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-[[4-(propan-2-ylamino)cyclohexyl]amino]benzonitrile
PubChem CID23068068
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name5-chloro-2-methoxy-4-[[4-(propan-2-ylamino)cyclohexyl]amino]benzonitrile
SMILESCOc1cc(NC2CCC(NC(C)C)CC2)c(Cl)cc1C#N
InChIInChI=1S/C17H24ClN3O/c1-11(2)20-13-4-6-14(7-5-13)21-16-9-17(22-3)12(10-19)8-15(16)18/h8-9,11,13-14,20-21H,4-7H2,1-3H3
InChIKeyBRCKIVBSWNCZMN-UHFFFAOYSA-N
XLogP3.94
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-[4-(propan-2-ylamino)cyclohexyl]oxybenzonitrile
CID 134166783
N-(2-chloro-4,5-dimethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43712464
3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile
CID 107807559
4-chloro-2,5-dimethoxy-N-(3-propan-2-ylcyclohexyl)aniline
CID 107447764
3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile
CID 107807193
4-chloro-N-cyclopentyl-2-methoxy-5-methylaniline
CID 30050493
2-(2-chloro-6-methoxyphenyl)-2-(cyclopropylamino)acetonitrile
CID 104816442
2,4-dimethoxy-5-propan-2-ylbenzonitrile
CID 117293477
4-[(1-cyclopentylethylamino)methyl]-2-methoxybenzonitrile
CID 106787528
5-chloro-4-methoxy-2-propan-2-ylbenzonitrile
CID 117299631
5-chloro-2-(cyclopropylamino)benzonitrile
CID 62494157
2-chloro-N-(2,6-dimethylcyclohexyl)-4,5-dimethoxyaniline
CID 43712363

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-[[4-(propan-2-ylamino)cyclohexyl]amino]benzonitrile?
The IUPAC name of 5-chloro-2-methoxy-4-[[4-(propan-2-ylamino)cyclohexyl]amino]benzonitrile (CID 23068068) is 5-chloro-2-methoxy-4-[[4-(propan-2-ylamino)cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-methoxy-4-[[4-(propan-2-ylamino)cyclohexyl]amino]benzonitrile?
The canonical SMILES for 5-chloro-2-methoxy-4-[[4-(propan-2-ylamino)cyclohexyl]amino]benzonitrile is COc1cc(NC2CCC(NC(C)C)CC2)c(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-methoxy-4-[[4-(propan-2-ylamino)cyclohexyl]amino]benzonitrile?
The InChIKey is BRCKIVBSWNCZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-11(2)20-13-4-6-14(7-5-13)21-16-9-17(22-3)12(10-19)8-15(16)18/h8-9,11,13-14,20-21H,4-7H2,1-3H3.
What are the key properties of 5-chloro-2-methoxy-4-[[4-(propan-2-ylamino)cyclohexyl]amino]benzonitrile?
5-chloro-2-methoxy-4-[[4-(propan-2-ylamino)cyclohexyl]amino]benzonitrile has a molecular weight of 321.85 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-[[4-(propan-2-ylamino)cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 23068068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).