N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline

C15H15ClN2O3 — CID 43218070

IUPACN-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NC(C)c2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O3/c1-10(11-4-3-5-12(16)8-11)17-14-7-6-13(21-2)9-15(14)18(19)20/h3-10,17H,1-2H3
InChIKeyOFHKUGLIGCLBDF-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.43
Rot. Bonds5

About N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline

N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline (PubChem CID 43218070) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline
PubChem CID43218070
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NC(C)c2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O3/c1-10(11-4-3-5-12(16)8-11)17-14-7-6-13(21-2)9-15(14)18(19)20/h3-10,17H,1-2H3
InChIKeyOFHKUGLIGCLBDF-UHFFFAOYSA-N
XLogP4.43
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 9331355
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43686093
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 43084346
3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline
CID 104835777
N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 42909643
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol
CID 60506217
N-[1-(3-chlorophenyl)ethyl]-3-hydrazinyl-2-nitroaniline
CID 80901418
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline
CID 43433076
N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline
CID 63539785
4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline
CID 103946648
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline (CID 43218070) is N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline is COc1ccc(NC(C)c2cccc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline?
The InChIKey is OFHKUGLIGCLBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10(11-4-3-5-12(16)8-11)17-14-7-6-13(21-2)9-15(14)18(19)20/h3-10,17H,1-2H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline?
N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline has a molecular weight of 306.75 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline is sourced from PubChem (CID 43218070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).