3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline

C16H18N2O3 — CID 80732004

IUPAC3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline
SMILESCOc1cc(NC(C)c2ccc(C)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-11-4-6-13(7-5-11)12(2)17-14-8-15(18(19)20)10-16(9-14)21-3/h4-10,12,17H,1-3H3
InChIKeyOVZMXIAHKGZABY-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.08
Rot. Bonds5

About 3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline

3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline (PubChem CID 80732004) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline.

Molecular Properties

Compound Name3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline
PubChem CID80732004
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline
SMILESCOc1cc(NC(C)c2ccc(C)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-11-4-6-13(7-5-11)12(2)17-14-8-15(18(19)20)10-16(9-14)21-3/h4-10,12,17H,1-3H3
InChIKeyOVZMXIAHKGZABY-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-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 116650541
N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 80732753
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
N-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 80732876
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methoxy-5-nitroaniline
CID 80731988
3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80802455
3-(3-methoxy-5-nitroanilino)butanoic acid
CID 80738205
2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine
CID 80744282
3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline
CID 80731798
3-methyl-N-[1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 62477233
N-methyl-3-nitro-5-(4-propan-2-ylphenoxy)aniline
CID 80867666

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline?
The IUPAC name of 3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline (CID 80732004) is 3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline.
What is the SMILES notation for 3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline?
The canonical SMILES for 3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline is COc1cc(NC(C)c2ccc(C)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline?
The InChIKey is OVZMXIAHKGZABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-4-6-13(7-5-11)12(2)17-14-8-15(18(19)20)10-16(9-14)21-3/h4-10,12,17H,1-3H3.
What are the key properties of 3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline?
3-methoxy-N-[1-(4-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 3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline is sourced from PubChem (CID 80732004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).