4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline

C17H20N2O2 — CID 43733189

IUPAC4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
SMILESCCc1ccc(NC(C)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O2/c1-4-14-9-10-16(11-17(14)19(20)21)18-13(3)15-7-5-12(2)6-8-15/h5-11,13,18H,4H2,1-3H3
InChIKeyOKAHXRGHBRSXML-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.64
Rot. Bonds5

About 4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline

4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline (PubChem CID 43733189) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline.

Molecular Properties

Compound Name4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
PubChem CID43733189
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
SMILESCCc1ccc(NC(C)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O2/c1-4-14-9-10-16(11-17(14)19(20)21)18-13(3)15-7-5-12(2)6-8-15/h5-11,13,18H,4H2,1-3H3
InChIKeyOKAHXRGHBRSXML-UHFFFAOYSA-N
XLogP4.64
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.64
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-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline
CID 43733090
2-(4-ethyl-3-nitroanilino)propanoic acid
CID 66172517
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070
3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline
CID 63455234
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
3-chloro-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82865256
4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline
CID 43689688
4-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 103591618

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline?
The IUPAC name of 4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline (CID 43733189) is 4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline.
What is the SMILES notation for 4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline?
The canonical SMILES for 4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline is CCc1ccc(NC(C)c2ccc(C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline?
The InChIKey is OKAHXRGHBRSXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-4-14-9-10-16(11-17(14)19(20)21)18-13(3)15-7-5-12(2)6-8-15/h5-11,13,18H,4H2,1-3H3.
What are the key properties of 4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline?
4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline has a molecular weight of 284.36 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline is sourced from PubChem (CID 43733189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).