3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile

C15H19N3O3 — CID 104713732

IUPAC3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile
SMILESCC1CCC(O)(CNc2cc(C#N)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19N3O3/c1-11-4-6-15(19,7-5-11)10-17-13-8-12(9-16)2-3-14(13)18(20)21/h2-3,8,11,17,19H,4-7,10H2,1H3
InChIKeyGPRMQOXJIVWZBI-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.82
Rot. Bonds4

About 3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile

3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile (PubChem CID 104713732) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile
PubChem CID104713732
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile
SMILESCC1CCC(O)(CNc2cc(C#N)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19N3O3/c1-11-4-6-15(19,7-5-11)10-17-13-8-12(9-16)2-3-14(13)18(20)21/h2-3,8,11,17,19H,4-7,10H2,1H3
InChIKeyGPRMQOXJIVWZBI-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'}

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Related Compounds

3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
CID 65118368
3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
CID 82809081
1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol
CID 66102419
1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol
CID 66095958
3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile
CID 104713642
1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115689232
1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol
CID 79815316
3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile
CID 104762754
4-nitro-3-(propylamino)benzonitrile
CID 115763494
4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol
CID 65118172
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile?
The IUPAC name of 3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile (CID 104713732) is 3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile is CC1CCC(O)(CNc2cc(C#N)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile?
The InChIKey is GPRMQOXJIVWZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11-4-6-15(19,7-5-11)10-17-13-8-12(9-16)2-3-14(13)18(20)21/h2-3,8,11,17,19H,4-7,10H2,1H3.
What are the key properties of 3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile?
3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-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-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile is sourced from PubChem (CID 104713732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).