4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol

C16H24N2O3 — CID 115981396

IUPAC4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol
SMILESCCC1CCC(O)(CNc2cc(C)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H24N2O3/c1-3-13-4-6-16(19,7-5-13)11-17-14-8-12(2)9-15(10-14)18(20)21/h8-10,13,17,19H,3-7,11H2,1-2H3
InChIKeyRKDMFSAQOSHRAJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.65
Rot. Bonds5

About 4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol

4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol (PubChem CID 115981396) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol
PubChem CID115981396
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol
SMILESCCC1CCC(O)(CNc2cc(C)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H24N2O3/c1-3-13-4-6-16(19,7-5-13)11-17-14-8-12(2)9-15(10-14)18(20)21/h8-10,13,17,19H,3-7,11H2,1-2H3
InChIKeyRKDMFSAQOSHRAJ-UHFFFAOYSA-N
XLogP3.65
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.65
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-ethyl-1-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 79165262
4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol
CID 65118172
3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline
CID 115981419
1-[(3-aminoanilino)methyl]-4-ethylcyclohexan-1-ol
CID 65116709
1-[[(5-bromo-3-pyridinyl)amino]methyl]-4-ethylcyclohexan-1-ol
CID 113423565
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
4-ethyl-1-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexan-1-ol
CID 65120061
4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid
CID 115981031
[4-methyl-1-(3-methyl-5-nitroanilino)cyclohexyl]methanol
CID 115981349
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline
CID 115981375
N-hex-5-ynyl-3-methyl-5-nitroaniline
CID 106214476
N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline
CID 113488888

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol?
The IUPAC name of 4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol (CID 115981396) is 4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol?
The canonical SMILES for 4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol is CCC1CCC(O)(CNc2cc(C)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol?
The InChIKey is RKDMFSAQOSHRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-13-4-6-16(19,7-5-13)11-17-14-8-12(2)9-15(10-14)18(20)21/h8-10,13,17,19H,3-7,11H2,1-2H3.
What are the key properties of 4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol?
4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol has a molecular weight of 292.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 115981396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).