4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile

C15H21N3O — CID 104711878

IUPAC4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
SMILESCC1CCC(CO)(Nc2cc(C#N)ccc2N)CC1
InChIInChI=1S/C15H21N3O/c1-11-4-6-15(10-19,7-5-11)18-14-8-12(9-16)2-3-13(14)17/h2-3,8,11,18-19H,4-7,10,17H2,1H3
InChIKeySUAXHUJHIYGJKH-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.49
Rot. Bonds3

About 4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile

4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile (PubChem CID 104711878) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
PubChem CID104711878
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
SMILESCC1CCC(CO)(Nc2cc(C#N)ccc2N)CC1
InChIInChI=1S/C15H21N3O/c1-11-4-6-15(10-19,7-5-11)18-14-8-12(9-16)2-3-13(14)17/h2-3,8,11,18-19H,4-7,10,17H2,1H3
InChIKeySUAXHUJHIYGJKH-UHFFFAOYSA-N
XLogP2.49
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.49
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 4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile?
The IUPAC name of 4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile (CID 104711878) is 4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile?
The canonical SMILES for 4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile is CC1CCC(CO)(Nc2cc(C#N)ccc2N)CC1.
What is the InChIKey of 4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile?
The InChIKey is SUAXHUJHIYGJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11-4-6-15(10-19,7-5-11)18-14-8-12(9-16)2-3-13(14)17/h2-3,8,11,18-19H,4-7,10,17H2,1H3.
What are the key properties of 4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile?
4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile is sourced from PubChem (CID 104711878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).