4-(cyclohexyloxymethyl)-2-nitroaniline

C13H18N2O3 — CID 55044733

IUPAC4-(cyclohexyloxymethyl)-2-nitroaniline
SMILESNc1ccc(COC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c14-12-7-6-10(8-13(12)15(16)17)9-18-11-4-2-1-3-5-11/h6-8,11H,1-5,9,14H2
InChIKeyFCXUSZGKTKKMEF-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.03
Rot. Bonds4

About 4-(cyclohexyloxymethyl)-2-nitroaniline

4-(cyclohexyloxymethyl)-2-nitroaniline (PubChem CID 55044733) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(cyclohexyloxymethyl)-2-nitroaniline.

Molecular Properties

Compound Name4-(cyclohexyloxymethyl)-2-nitroaniline
PubChem CID55044733
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-(cyclohexyloxymethyl)-2-nitroaniline
SMILESNc1ccc(COC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c14-12-7-6-10(8-13(12)15(16)17)9-18-11-4-2-1-3-5-11/h6-8,11H,1-5,9,14H2
InChIKeyFCXUSZGKTKKMEF-UHFFFAOYSA-N
XLogP3.03
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohexyloxymethyl)-3-nitrobenzene
CID 11264832
cyclohexyl 4-amino-3-nitrobenzoate
CID 47143466
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
4-(butoxymethyl)-2-nitroaniline
CID 62195712
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline
CID 62194630
2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 62208055
4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline
CID 103405418
[4-(cycloheptyloxymethyl)phenyl]methanamine
CID 61069356
1-(cyclobutyloxymethyl)-2-nitrobenzene
CID 122651688
[4-[(3-fluoro-4-nitrophenyl)methoxy]cyclohexyl]methanol
CID 106825550

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexyloxymethyl)-2-nitroaniline?
The IUPAC name of 4-(cyclohexyloxymethyl)-2-nitroaniline (CID 55044733) is 4-(cyclohexyloxymethyl)-2-nitroaniline.
What is the SMILES notation for 4-(cyclohexyloxymethyl)-2-nitroaniline?
The canonical SMILES for 4-(cyclohexyloxymethyl)-2-nitroaniline is Nc1ccc(COC2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(cyclohexyloxymethyl)-2-nitroaniline?
The InChIKey is FCXUSZGKTKKMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-12-7-6-10(8-13(12)15(16)17)9-18-11-4-2-1-3-5-11/h6-8,11H,1-5,9,14H2.
What are the key properties of 4-(cyclohexyloxymethyl)-2-nitroaniline?
4-(cyclohexyloxymethyl)-2-nitroaniline has a molecular weight of 250.30 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexyloxymethyl)-2-nitroaniline is sourced from PubChem (CID 55044733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).