N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline

C15H22N2O3 — CID 62194630

IUPACN-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline
SMILESCNc1ccc(COC2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-11-3-6-13(7-4-11)20-10-12-5-8-14(16-2)15(9-12)17(18)19/h5,8-9,11,13,16H,3-4,6-7,10H2,1-2H3
InChIKeyYRHOEBXJUPDMOC-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.73
Rot. Bonds5

About N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline

N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline (PubChem CID 62194630) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline.

Molecular Properties

Compound NameN-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline
PubChem CID62194630
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline
SMILESCNc1ccc(COC2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-11-3-6-13(7-4-11)20-10-12-5-8-14(16-2)15(9-12)17(18)19/h5,8-9,11,13,16H,3-4,6-7,10H2,1-2H3
InChIKeyYRHOEBXJUPDMOC-UHFFFAOYSA-N
XLogP3.73
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
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

N-methyl-4-[(2-methylcyclohexyl)oxymethyl]-2-nitroaniline
CID 62193038
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
CID 79184018
4-methyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidine-2,6-dione
CID 79497407
4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline
CID 103405420
4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline
CID 63486562
4-(cyclohexyloxymethyl)-2-nitroaniline
CID 55044733
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[[4-(methylamino)-3-nitrophenyl]methoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol
CID 14864337
N-methyl-4-[(3-methylphenoxy)methyl]-2-nitroaniline
CID 62194587
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene
CID 114048711
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-N,4-dimethylcyclohexan-1-amine
CID 62247043
4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline
CID 63273444

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline?
The IUPAC name of N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline (CID 62194630) is N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline.
What is the SMILES notation for N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline?
The canonical SMILES for N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline is CNc1ccc(COC2CCC(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline?
The InChIKey is YRHOEBXJUPDMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-3-6-13(7-4-11)20-10-12-5-8-14(16-2)15(9-12)17(18)19/h5,8-9,11,13,16H,3-4,6-7,10H2,1-2H3.
What are the key properties of N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline?
N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline has a molecular weight of 278.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline is sourced from PubChem (CID 62194630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).