N-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline

C16H18N2O3 — CID 103463803

IUPACN-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline
SMILESCOCC(Nc1ccc([N+](=O)[O-])cc1C)c1ccccc1
InChIInChI=1S/C16H18N2O3/c1-12-10-14(18(19)20)8-9-15(12)17-16(11-21-2)13-6-4-3-5-7-13/h3-10,16-17H,11H2,1-2H3
InChIKeyBOMYHDRJSIGCGI-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.70
Rot. Bonds6

About N-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline

N-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline (PubChem CID 103463803) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline
PubChem CID103463803
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline
SMILESCOCC(Nc1ccc([N+](=O)[O-])cc1C)c1ccccc1
InChIInChI=1S/C16H18N2O3/c1-12-10-14(18(19)20)8-9-15(12)17-16(11-21-2)13-6-4-3-5-7-13/h3-10,16-17H,11H2,1-2H3
InChIKeyBOMYHDRJSIGCGI-UHFFFAOYSA-N
XLogP3.70
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.70
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-fluoro-N-(2-methoxy-1-phenylethyl)-4-nitroaniline
CID 103703534
2-fluoro-N-(2-methoxy-1-phenylethyl)-5-nitroaniline
CID 103463796
2-methoxy-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide
CID 23790591
N-(2-methoxyethyl)-2-(2-methyl-4-nitroanilino)propanamide
CID 115573862
2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43246193
2,5-difluoro-N-(2-methoxy-1-phenylethyl)-4-methylaniline
CID 103584618
N-(2-methyl-4-nitrophenyl)-2-phenylbutanamide
CID 2891424
4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline
CID 103464391
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43717054
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 78868561
benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2940631

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline?
The IUPAC name of N-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline (CID 103463803) is N-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline.
What is the SMILES notation for N-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline?
The canonical SMILES for N-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline is COCC(Nc1ccc([N+](=O)[O-])cc1C)c1ccccc1.
What is the InChIKey of N-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline?
The InChIKey is BOMYHDRJSIGCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12-10-14(18(19)20)8-9-15(12)17-16(11-21-2)13-6-4-3-5-7-13/h3-10,16-17H,11H2,1-2H3.
What are the key properties of N-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline?
N-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline has a molecular weight of 286.33 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline is sourced from PubChem (CID 103463803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).