2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline

C15H15ClN2O2 — CID 43686171

IUPAC2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
SMILESCCc1ccc(CNc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C15H15ClN2O2/c1-2-11-3-5-12(6-4-11)10-17-15-8-7-13(18(19)20)9-14(15)16/h3-9,17H,2,10H2,1H3
InChIKeyUKLVUDKWGOOULL-UHFFFAOYSA-N
MW290.75 g/mol
LogP4.42
Rot. Bonds5

About 2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline

2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline (PubChem CID 43686171) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
PubChem CID43686171
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
SMILESCCc1ccc(CNc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C15H15ClN2O2/c1-2-11-3-5-12(6-4-11)10-17-15-8-7-13(18(19)20)9-14(15)16/h3-9,17H,2,10H2,1H3
InChIKeyUKLVUDKWGOOULL-UHFFFAOYSA-N
XLogP4.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 54.42
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

2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
CID 43718825
4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide
CID 9030568
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline
CID 105401197
4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline
CID 106900043
2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
CID 78885729
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717635
N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17331864
N'-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292360
N-but-2-ynyl-2-chloro-4-nitroaniline
CID 115869271

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline (CID 43686171) is 2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline is CCc1ccc(CNc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline?
The InChIKey is UKLVUDKWGOOULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-2-11-3-5-12(6-4-11)10-17-15-8-7-13(18(19)20)9-14(15)16/h3-9,17H,2,10H2,1H3.
What are the key properties of 2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline?
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline has a molecular weight of 290.75 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 43686171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).