2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline

C15H15ClN2O2 — CID 43718825

IUPAC2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
SMILESCCc1ccc(CNc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H15ClN2O2/c1-2-11-3-5-12(6-4-11)10-17-15-9-13(18(19)20)7-8-14(15)16/h3-9,17H,2,10H2,1H3
InChIKeyJILJAUPFJUNLAL-UHFFFAOYSA-N
MW290.75 g/mol
LogP4.42
Rot. Bonds5

About 2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline

2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline (PubChem CID 43718825) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
PubChem CID43718825
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
SMILESCCc1ccc(CNc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H15ClN2O2/c1-2-11-3-5-12(6-4-11)10-17-15-9-13(18(19)20)7-8-14(15)16/h3-9,17H,2,10H2,1H3
InChIKeyJILJAUPFJUNLAL-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]-4-nitroaniline
CID 43686171
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643
2-chloro-N-[(2-ethylphenyl)methyl]-5-nitroaniline
CID 63444733
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline
CID 81144865
2-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroaniline
CID 63645538
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2-chloro-5-nitro-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050855
N-(2-chloro-5-nitrophenyl)-4-ethylbenzamide
CID 17102145
4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline
CID 106900043

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline?
The IUPAC name of 2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline (CID 43718825) is 2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline?
The canonical SMILES for 2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline is CCc1ccc(CNc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline?
The InChIKey is JILJAUPFJUNLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-2-11-3-5-12(6-4-11)10-17-15-9-13(18(19)20)7-8-14(15)16/h3-9,17H,2,10H2,1H3.
What are the key properties of 2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline?
2-chloro-N-[(4-ethylphenyl)methyl]-5-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]-5-nitroaniline is sourced from PubChem (CID 43718825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).