N-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline

C15H15ClN2O3 — CID 80732876

IUPACN-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline
SMILESCOc1cc(NC(C)c2ccccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O3/c1-10(14-5-3-4-6-15(14)16)17-11-7-12(18(19)20)9-13(8-11)21-2/h3-10,17H,1-2H3
InChIKeyYMOUQYSEONQJMV-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.43
Rot. Bonds5

About N-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline

N-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline (PubChem CID 80732876) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline
PubChem CID80732876
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline
SMILESCOc1cc(NC(C)c2ccccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O3/c1-10(14-5-3-4-6-15(14)16)17-11-7-12(18(19)20)9-13(8-11)21-2/h3-10,17H,1-2H3
InChIKeyYMOUQYSEONQJMV-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-chlorophenyl)ethyl]-3-methoxyaniline
CID 43179240
3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline
CID 80732004
N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 116650541
N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 80732753
N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66093276
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methoxy-5-nitroaniline
CID 80731988
3-(3-methoxy-5-nitroanilino)butanoic acid
CID 80738205
2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine
CID 80744282
N-[1-(2-fluorophenyl)ethyl]-3-methyl-5-nitroaniline
CID 115981308
3-chloro-N-[1-(2-chlorophenyl)ethyl]-4-methoxyaniline
CID 43079492
N-[1-(2-chlorophenyl)ethyl]-6-methoxypyridin-3-amine
CID 43189825
N-[1-(2-chlorophenyl)ethyl]-1-(4-nitrophenyl)ethanamine
CID 43297355

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline (CID 80732876) is N-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline is COc1cc(NC(C)c2ccccc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline?
The InChIKey is YMOUQYSEONQJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10(14-5-3-4-6-15(14)16)17-11-7-12(18(19)20)9-13(8-11)21-2/h3-10,17H,1-2H3.
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline?
N-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-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-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline is sourced from PubChem (CID 80732876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).