N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline

C16H18N2O3 — CID 78895934

IUPACN-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline
SMILESCOC(CNc1ccc([N+](=O)[O-])c(C)c1)c1ccccc1
InChIInChI=1S/C16H18N2O3/c1-12-10-14(8-9-15(12)18(19)20)17-11-16(21-2)13-6-4-3-5-7-13/h3-10,16-17H,11H2,1-2H3
InChIKeyHKRUIGGLVKXYHW-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.70
Rot. Bonds6

About N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline

N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline (PubChem CID 78895934) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline
PubChem CID78895934
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline
SMILESCOC(CNc1ccc([N+](=O)[O-])c(C)c1)c1ccccc1
InChIInChI=1S/C16H18N2O3/c1-12-10-14(8-9-15(12)18(19)20)17-11-16(21-2)13-6-4-3-5-7-13/h3-10,16-17H,11H2,1-2H3
InChIKeyHKRUIGGLVKXYHW-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

1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
CID 56791636
4-fluoro-5-methoxy-N-(2-methoxy-2-phenylethyl)-2-nitroaniline
CID 133373461
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
3-methyl-4-nitro-N-(3-phenoxypropyl)aniline
CID 60969199
2-(4-methyl-3-nitroanilino)-1-phenylethanol
CID 60720529
4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid
CID 107475161
1-(3-methyl-4-nitroanilino)pentan-2-ol
CID 115622923
3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol
CID 64540653
(1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol
CID 97325892
1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea
CID 75518134
3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline
CID 115631416
1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 133273463

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline?
The IUPAC name of N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline (CID 78895934) is N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline.
What is the SMILES notation for N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline?
The canonical SMILES for N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline is COC(CNc1ccc([N+](=O)[O-])c(C)c1)c1ccccc1.
What is the InChIKey of N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline?
The InChIKey is HKRUIGGLVKXYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12-10-14(8-9-15(12)18(19)20)17-11-16(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-2-phenylethyl)-3-methyl-4-nitroaniline?
N-(2-methoxy-2-phenylethyl)-3-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-2-phenylethyl)-3-methyl-4-nitroaniline is sourced from PubChem (CID 78895934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).