5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile

C13H17N3O — CID 61286168

IUPAC5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile
SMILESN#Cc1cc(N)ccc1NC1CCC(O)CC1
InChIInChI=1S/C13H17N3O/c14-8-9-7-10(15)1-6-13(9)16-11-2-4-12(17)5-3-11/h1,6-7,11-12,16-17H,2-5,15H2
InChIKeyGBIGZOPLSFPDCK-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.86
Rot. Bonds2

About 5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile

5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile (PubChem CID 61286168) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile
PubChem CID61286168
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile
SMILESN#Cc1cc(N)ccc1NC1CCC(O)CC1
InChIInChI=1S/C13H17N3O/c14-8-9-7-10(15)1-6-13(9)16-11-2-4-12(17)5-3-11/h1,6-7,11-12,16-17H,2-5,15H2
InChIKeyGBIGZOPLSFPDCK-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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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile?
The IUPAC name of 5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile (CID 61286168) is 5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile.
What is the SMILES notation for 5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile?
The canonical SMILES for 5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile is N#Cc1cc(N)ccc1NC1CCC(O)CC1.
What is the InChIKey of 5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile?
The InChIKey is GBIGZOPLSFPDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-8-9-7-10(15)1-6-13(9)16-11-2-4-12(17)5-3-11/h1,6-7,11-12,16-17H,2-5,15H2.
What are the key properties of 5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile?
5-amino-2-[(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 5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile is sourced from PubChem (CID 61286168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).