4-(3-methyl-4-nitroanilino)cyclohexan-1-ol

C13H18N2O3 — CID 43381665

IUPAC4-(3-methyl-4-nitroanilino)cyclohexan-1-ol
SMILESCc1cc(NC2CCC(O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-9-8-11(4-7-13(9)15(17)18)14-10-2-5-12(16)6-3-10/h4,7-8,10,12,14,16H,2-3,5-6H2,1H3
InChIKeyIOFRFRXNWKCEFK-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.62
Rot. Bonds3

About 4-(3-methyl-4-nitroanilino)cyclohexan-1-ol

4-(3-methyl-4-nitroanilino)cyclohexan-1-ol (PubChem CID 43381665) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(3-methyl-4-nitroanilino)cyclohexan-1-ol.

Molecular Properties

Compound Name4-(3-methyl-4-nitroanilino)cyclohexan-1-ol
PubChem CID43381665
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-(3-methyl-4-nitroanilino)cyclohexan-1-ol
SMILESCc1cc(NC2CCC(O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-9-8-11(4-7-13(9)15(17)18)14-10-2-5-12(16)6-3-10/h4,7-8,10,12,14,16H,2-3,5-6H2,1H3
InChIKeyIOFRFRXNWKCEFK-UHFFFAOYSA-N
XLogP2.62
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-methyl-N-(3-methyl-4-nitrophenyl)cycloheptan-1-amine
CID 65080487
N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline
CID 64501556
3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448438
1-methyl-N-(3-methyl-4-nitrophenyl)piperidin-3-amine
CID 61211811
1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131332
1-[(3S)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131333
1-cyclopentyl-N-(3-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133320329
trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453599
4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine
CID 114285182
2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one
CID 130232064
4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111166
N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline
CID 115766646

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-nitroanilino)cyclohexan-1-ol?
The IUPAC name of 4-(3-methyl-4-nitroanilino)cyclohexan-1-ol (CID 43381665) is 4-(3-methyl-4-nitroanilino)cyclohexan-1-ol.
What is the SMILES notation for 4-(3-methyl-4-nitroanilino)cyclohexan-1-ol?
The canonical SMILES for 4-(3-methyl-4-nitroanilino)cyclohexan-1-ol is Cc1cc(NC2CCC(O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methyl-4-nitroanilino)cyclohexan-1-ol?
The InChIKey is IOFRFRXNWKCEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-8-11(4-7-13(9)15(17)18)14-10-2-5-12(16)6-3-10/h4,7-8,10,12,14,16H,2-3,5-6H2,1H3.
What are the key properties of 4-(3-methyl-4-nitroanilino)cyclohexan-1-ol?
4-(3-methyl-4-nitroanilino)cyclohexan-1-ol has a molecular weight of 250.30 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-nitroanilino)cyclohexan-1-ol is sourced from PubChem (CID 43381665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).