2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline

C16H18N2O3 — CID 43717785

IUPAC2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NC(C)c1ccccc1C
InChIInChI=1S/C16H18N2O3/c1-11-6-4-5-7-14(11)12(2)17-15-10-13(18(19)20)8-9-16(15)21-3/h4-10,12,17H,1-3H3
InChIKeyGHNLNRNSJFKXPA-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.08
Rot. Bonds5

About 2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline

2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline (PubChem CID 43717785) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline.

Molecular Properties

Compound Name2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline
PubChem CID43717785
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NC(C)c1ccccc1C
InChIInChI=1S/C16H18N2O3/c1-11-6-4-5-7-14(11)12(2)17-15-10-13(18(19)20)8-9-16(15)21-3/h4-10,12,17H,1-3H3
InChIKeyGHNLNRNSJFKXPA-UHFFFAOYSA-N
XLogP4.08
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.08
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-[1-(2-fluorophenyl)ethyl]-2-methoxy-5-nitroaniline
CID 43717791
N-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline
CID 43720078
N-benzhydryl-2-methoxy-5-nitroaniline
CID 2489016
2-methoxy-N-[1-(2-methylphenyl)ethyl]aniline
CID 43191325
2-methoxy-5-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43717789
2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile
CID 51210495
2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitroaniline
CID 43717813
2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 43717786
2-methoxy-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 43717772
2-methoxy-5-nitro-N-pentan-2-ylaniline
CID 43717779
5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
CID 62377990
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline?
The IUPAC name of 2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline (CID 43717785) is 2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline.
What is the SMILES notation for 2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline?
The canonical SMILES for 2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline is COc1ccc([N+](=O)[O-])cc1NC(C)c1ccccc1C.
What is the InChIKey of 2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline?
The InChIKey is GHNLNRNSJFKXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-6-4-5-7-14(11)12(2)17-15-10-13(18(19)20)8-9-16(15)21-3/h4-10,12,17H,1-3H3.
What are the key properties of 2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline?
2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline has a molecular weight of 286.33 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline is sourced from PubChem (CID 43717785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).