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

C15H15ClN2O2 — CID 43718670

IUPACN-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NC(C)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O2/c1-10-3-8-14(15(9-10)18(19)20)17-11(2)12-4-6-13(16)7-5-12/h3-9,11,17H,1-2H3
InChIKeyUBNRTXMNZJUHHQ-UHFFFAOYSA-N
MW290.75 g/mol
LogP4.73
Rot. Bonds4

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

N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline (PubChem CID 43718670) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
PubChem CID43718670
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NC(C)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O2/c1-10-3-8-14(15(9-10)18(19)20)17-11(2)12-4-6-13(16)7-5-12/h3-9,11,17H,1-2H3
InChIKeyUBNRTXMNZJUHHQ-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]-4-methylsulfonyl-2-nitroaniline
CID 51160194
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline
CID 43217989
4-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 103591618
4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 43718730
N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline
CID 116650528
N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718677
N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline
CID 116650602
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
CID 84929910
N-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline
CID 104652507

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline (CID 43718670) is N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline is Cc1ccc(NC(C)c2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline?
The InChIKey is UBNRTXMNZJUHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-10-3-8-14(15(9-10)18(19)20)17-11(2)12-4-6-13(16)7-5-12/h3-9,11,17H,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline?
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-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]-4-methyl-2-nitroaniline is sourced from PubChem (CID 43718670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).