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

C15H19N3O3 — CID 104713642

IUPAC3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile
SMILESCC1CCCC(CO)(Nc2cc(C#N)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19N3O3/c1-11-3-2-6-15(8-11,10-19)17-13-7-12(9-16)4-5-14(13)18(20)21/h4-5,7,11,17,19H,2-3,6,8,10H2,1H3
InChIKeyREHPCGKHFSKYIA-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.82
Rot. Bonds4

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

3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile (PubChem CID 104713642) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile
PubChem CID104713642
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile
SMILESCC1CCCC(CO)(Nc2cc(C#N)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19N3O3/c1-11-3-2-6-15(8-11,10-19)17-13-7-12(9-16)4-5-14(13)18(20)21/h4-5,7,11,17,19H,2-3,6,8,10H2,1H3
InChIKeyREHPCGKHFSKYIA-UHFFFAOYSA-N
XLogP2.82
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol
CID 62531973
3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile
CID 104713732
3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile
CID 113485627
4-cyano-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62527220
[3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol
CID 79176592
2-chloro-6-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]pyridine-4-carbonitrile
CID 83076666
[3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol
CID 62526364
4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 104711878
2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile
CID 62945046
[1-(5-bromo-2-nitroanilino)cyclohexyl]methanol
CID 65343189
2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile
CID 107111129
5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile
CID 104844166

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile?
The IUPAC name of 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile (CID 104713642) is 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile is CC1CCCC(CO)(Nc2cc(C#N)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile?
The InChIKey is REHPCGKHFSKYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11-3-2-6-15(8-11,10-19)17-13-7-12(9-16)4-5-14(13)18(20)21/h4-5,7,11,17,19H,2-3,6,8,10H2,1H3.
What are the key properties of 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile?
3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile has a molecular weight of 289.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile is sourced from PubChem (CID 104713642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).