3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile

C13H17N3O — CID 18509705

IUPAC3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CCC(O)CC2)c(N)c1
InChIInChI=1S/C13H17N3O/c14-8-9-1-6-13(12(15)7-9)16-10-2-4-11(17)5-3-10/h1,6-7,10-11,16-17H,2-5,15H2
InChIKeyJQFOSUBWCFMADY-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.86
Rot. Bonds2

About 3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile

3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile (PubChem CID 18509705) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile
PubChem CID18509705
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CCC(O)CC2)c(N)c1
InChIInChI=1S/C13H17N3O/c14-8-9-1-6-13(12(15)7-9)16-10-2-4-11(17)5-3-10/h1,6-7,10-11,16-17H,2-5,15H2
InChIKeyJQFOSUBWCFMADY-UHFFFAOYSA-N
XLogP1.86
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(cyclopropylamino)benzonitrile
CID 43517994
4-[(4-hydroxycyclohexyl)amino]-3-methylbenzonitrile
CID 60929293
3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile
CID 64740902
4-(2-amino-4-chloroanilino)cyclohexan-1-ol
CID 18509767
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279
5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile
CID 61286168
4-(2-amino-4-methoxyanilino)cyclohexan-1-ol
CID 18509700
3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
CID 106182837
4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile
CID 63092581
4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile
CID 106120182
3-amino-4-(dicyclopropylmethylamino)benzonitrile
CID 54958712
3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile
CID 82798190

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile?
The IUPAC name of 3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile (CID 18509705) is 3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile.
What is the SMILES notation for 3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile?
The canonical SMILES for 3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile is N#Cc1ccc(NC2CCC(O)CC2)c(N)c1.
What is the InChIKey of 3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile?
The InChIKey is JQFOSUBWCFMADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-8-9-1-6-13(12(15)7-9)16-10-2-4-11(17)5-3-10/h1,6-7,10-11,16-17H,2-5,15H2.
What are the key properties of 3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile?
3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile is sourced from PubChem (CID 18509705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).