N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline

C15H16N2O3 — CID 107352140

IUPACN-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline
SMILESCNc1c(COc2cccc(C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-11-5-3-7-13(9-11)20-10-12-6-4-8-14(17(18)19)15(12)16-2/h3-9,16H,10H2,1-2H3
InChIKeyKULJVLZUZSTLHE-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.52
Rot. Bonds5

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

N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline (PubChem CID 107352140) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline.

Molecular Properties

Compound NameN-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline
PubChem CID107352140
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC NameN-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline
SMILESCNc1c(COc2cccc(C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-11-5-3-7-13(9-11)20-10-12-6-4-8-14(17(18)19)15(12)16-2/h3-9,16H,10H2,1-2H3
InChIKeyKULJVLZUZSTLHE-UHFFFAOYSA-N
XLogP3.52
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.52
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

[2-[(3-methylphenoxy)methyl]-6-nitrophenyl]hydrazine
CID 107353306
2-fluoro-1-[(3-methylphenoxy)methyl]-3-nitrobenzene
CID 107348619
2-[(4-fluoro-3-methylphenoxy)methyl]-N-methyl-6-nitroaniline
CID 107352446
2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline
CID 107352413
N-methyl-4-[(3-methylphenoxy)methyl]-2-nitroaniline
CID 62194587
1,3-dimethyl-5-[(2-nitrophenyl)methoxy]benzene
CID 60627121
[2-nitro-6-(phenoxymethyl)phenyl]hydrazine
CID 107353309
N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline
CID 107352087
1-ethyl-2-[(3-methylphenoxy)methyl]benzene
CID 70995774
1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene
CID 112781476
4-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyridin-2-one
CID 107351884
N-methyl-1-[3-[(2-nitrophenyl)methoxy]phenyl]ethanamine
CID 60881202

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline?
The IUPAC name of N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline (CID 107352140) is N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline.
What is the SMILES notation for N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline?
The canonical SMILES for N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline is CNc1c(COc2cccc(C)c2)cccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline?
The InChIKey is KULJVLZUZSTLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-11-5-3-7-13(9-11)20-10-12-6-4-8-14(17(18)19)15(12)16-2/h3-9,16H,10H2,1-2H3.
What are the key properties of N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline?
N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline has a molecular weight of 272.30 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline is sourced from PubChem (CID 107352140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).