N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline

C16H18N2O3 — CID 102605128

IUPACN-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline
SMILESCOc1ccc(C(C)Nc2cccc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O3/c1-11-5-4-6-15(16(11)18(19)20)17-12(2)13-7-9-14(21-3)10-8-13/h4-10,12,17H,1-3H3
InChIKeyLXCKXBRGPQGWEO-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.08
Rot. Bonds5

About N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline

N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline (PubChem CID 102605128) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline
PubChem CID102605128
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline
SMILESCOc1ccc(C(C)Nc2cccc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O3/c1-11-5-4-6-15(16(11)18(19)20)17-12(2)13-7-9-14(21-3)10-8-13/h4-10,12,17H,1-3H3
InChIKeyLXCKXBRGPQGWEO-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

3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80833387
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 102605008
N-[1-(4-methoxyphenyl)ethyl]-2-nitropyridin-3-amine
CID 115597004
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline
CID 133350682
3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 102604991
3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline
CID 61226059
N-methyl-1-[4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 61037983
6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine
CID 66196435
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43686093
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline
CID 102605183
3-(3-methyl-2-nitroanilino)butan-1-ol
CID 102605197

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline?
The IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline (CID 102605128) is N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline.
What is the SMILES notation for N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline?
The canonical SMILES for N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline is COc1ccc(C(C)Nc2cccc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline?
The InChIKey is LXCKXBRGPQGWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-5-4-6-15(16(11)18(19)20)17-12(2)13-7-9-14(21-3)10-8-13/h4-10,12,17H,1-3H3.
What are the key properties of N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline?
N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-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 N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline is sourced from PubChem (CID 102605128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).