N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline

C15H15ClN2O2 — CID 115551399

IUPACN-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O2/c1-10-4-3-5-14(18(19)20)15(10)17-11(2)12-6-8-13(16)9-7-12/h3-9,11,17H,1-2H3
InChIKeyOEORWVYDXARUQC-UHFFFAOYSA-N
MW290.75 g/mol
LogP4.73
Rot. Bonds4

About N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline

N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline (PubChem CID 115551399) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline
PubChem CID115551399
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O2/c1-10-4-3-5-14(18(19)20)15(10)17-11(2)12-6-8-13(16)9-7-12/h3-9,11,17H,1-2H3
InChIKeyOEORWVYDXARUQC-UHFFFAOYSA-N
XLogP4.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chlorophenyl)ethyl]-2-ethyl-6-methylaniline
CID 63448610
2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline
CID 81306227
2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 65469894
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
(1R)-1-(4-chlorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81349871
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline
CID 115551379
2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 115551417
N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline
CID 63539785
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
N-bromo-2-methyl-6-nitroaniline
CID 140553007
N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306216
2-(4-chlorophenyl)-1-methyl-3-nitrobenzene
CID 139898701

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline (CID 115551399) is N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline is Cc1cccc([N+](=O)[O-])c1NC(C)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline?
The InChIKey is OEORWVYDXARUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-10-4-3-5-14(18(19)20)15(10)17-11(2)12-6-8-13(16)9-7-12/h3-9,11,17H,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline?
N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline has a molecular weight of 290.75 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline is sourced from PubChem (CID 115551399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).