N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline

C16H18N2O3 — CID 43785497

IUPACN-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline
SMILESCOc1cc(C)ccc1C(C)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-11-8-9-13(16(10-11)21-3)12(2)17-14-6-4-5-7-15(14)18(19)20/h4-10,12,17H,1-3H3
InChIKeyJHNDFZCEKQBMPQ-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.08
Rot. Bonds5

About N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline

N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline (PubChem CID 43785497) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline
PubChem CID43785497
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline
SMILESCOc1cc(C)ccc1C(C)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-11-8-9-13(16(10-11)21-3)12(2)17-14-6-4-5-7-15(14)18(19)20/h4-10,12,17H,1-3H3
InChIKeyJHNDFZCEKQBMPQ-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

2-methoxy-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 43757835
N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-methylaniline
CID 43766137
N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43785484
2,3-dichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 43772205
5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719554
2-fluoro-5-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43147672
2-bromo-N-[1-(2-methoxy-4-methylphenyl)ethyl]-4-methylaniline
CID 43757713
N'-(2-methoxy-5-methylphenyl)-N-(2-nitrophenyl)oxamide
CID 45000518
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline
CID 82963521
2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 43759088
N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline
CID 115912334
4-methoxy-2-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 62867174

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline?
The IUPAC name of N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline (CID 43785497) is N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline?
The canonical SMILES for N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline is COc1cc(C)ccc1C(C)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline?
The InChIKey is JHNDFZCEKQBMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-8-9-13(16(10-11)21-3)12(2)17-14-6-4-5-7-15(14)18(19)20/h4-10,12,17H,1-3H3.
What are the key properties of N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline?
N-[1-(2-methoxy-4-methylphenyl)ethyl]-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-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 43785497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).