5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline

C15H15ClN2O3 — CID 115469569

IUPAC5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
SMILESCOc1ccc(CCNc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15ClN2O3/c1-21-13-5-2-11(3-6-13)8-9-17-14-10-12(16)4-7-15(14)18(19)20/h2-7,10,17H,8-9H2,1H3
InChIKeyQOTNQGJPWPOSOJ-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.91
Rot. Bonds6

About 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline

5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline (PubChem CID 115469569) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
PubChem CID115469569
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
SMILESCOc1ccc(CCNc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15ClN2O3/c1-21-13-5-2-11(3-6-13)8-9-17-14-10-12(16)4-7-15(14)18(19)20/h2-7,10,17H,8-9H2,1H3
InChIKeyQOTNQGJPWPOSOJ-UHFFFAOYSA-N
XLogP3.91
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.91
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

5-chloro-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 115469594
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 16959570
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277
4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 66065256
2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol
CID 119040025
(1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol
CID 100611705
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2095952
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-nitroaniline
CID 115469570
N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline
CID 115471828
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43686093
5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 103007631

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline (CID 115469569) is 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline is COc1ccc(CCNc2cc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline?
The InChIKey is QOTNQGJPWPOSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-21-13-5-2-11(3-6-13)8-9-17-14-10-12(16)4-7-15(14)18(19)20/h2-7,10,17H,8-9H2,1H3.
What are the key properties of 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline?
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline has a molecular weight of 306.75 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 115469569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).