2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline

C15H22N2O4 — CID 107352397

IUPAC2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline
SMILESCNc1c(COC2CCCC(OC)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-16-15-11(5-3-8-14(15)17(18)19)10-21-13-7-4-6-12(9-13)20-2/h3,5,8,12-13,16H,4,6-7,9-10H2,1-2H3
InChIKeyLYANKKXKFINISE-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.11
Rot. Bonds6

About 2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline

2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline (PubChem CID 107352397) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline.

Molecular Properties

Compound Name2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline
PubChem CID107352397
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline
SMILESCNc1c(COC2CCCC(OC)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-16-15-11(5-3-8-14(15)17(18)19)10-21-13-7-4-6-12(9-13)20-2/h3,5,8,12-13,16H,4,6-7,9-10H2,1-2H3
InChIKeyLYANKKXKFINISE-UHFFFAOYSA-N
XLogP3.11
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
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

N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline
CID 107352339
1-(cyclobutyloxymethyl)-2-nitrobenzene
CID 122651688
1-(cyclobutyloxymethyl)-2-fluoro-3-nitrobenzene
CID 107348718
N-ethyl-2-[(4-methylcyclohexyl)oxymethyl]-6-nitroaniline
CID 107352216
N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline
CID 107352196
methyl 2-[2-[(3-methoxycyclohexyl)oxymethyl]phenyl]acetate
CID 115460772
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351674
N-methyl-2-nitro-6-(oxan-2-ylmethoxymethyl)aniline
CID 107352212
N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline
CID 107352087
2-[2-[(3-methoxycyclohexyl)oxymethyl]phenyl]acetohydrazide
CID 115465265
N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline
CID 107352140
6-(3-methoxycyclohexyl)oxy-N-methyl-5-nitropyridin-2-amine
CID 80876882

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline?
The IUPAC name of 2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline (CID 107352397) is 2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline.
What is the SMILES notation for 2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline?
The canonical SMILES for 2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline is CNc1c(COC2CCCC(OC)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline?
The InChIKey is LYANKKXKFINISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-16-15-11(5-3-8-14(15)17(18)19)10-21-13-7-4-6-12(9-13)20-2/h3,5,8,12-13,16H,4,6-7,9-10H2,1-2H3.
What are the key properties of 2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline?
2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline has a molecular weight of 294.35 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline is sourced from PubChem (CID 107352397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).