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

C15H14Cl2N2O2 — CID 106900043

IUPAC4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline
SMILESCCc1ccc(CNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14Cl2N2O2/c1-2-10-3-5-11(6-4-10)9-18-14-7-12(16)13(17)8-15(14)19(20)21/h3-8,18H,2,9H2,1H3
InChIKeyQFKYDQAXCYQFBL-UHFFFAOYSA-N
MW325.20 g/mol
LogP5.08
Rot. Bonds5

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

4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline (PubChem CID 106900043) has the molecular formula C15H14Cl2N2O2 and a molecular weight of 325.20 g/mol. Its IUPAC name is 4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline
PubChem CID106900043
Molecular FormulaC15H14Cl2N2O2
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Name4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline
SMILESCCc1ccc(CNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14Cl2N2O2/c1-2-10-3-5-11(6-4-10)9-18-14-7-12(16)13(17)8-15(14)19(20)21/h3-8,18H,2,9H2,1H3
InChIKeyQFKYDQAXCYQFBL-UHFFFAOYSA-N
XLogP5.08
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.20
LogP ≤ 55.08
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

3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
CID 43718825
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate
CID 133474629
4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 106373420
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
4-[(5-chloro-2-nitroanilino)methyl]phenol
CID 43685982
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline?
The IUPAC name of 4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline (CID 106900043) is 4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline?
The canonical SMILES for 4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline is CCc1ccc(CNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline?
The InChIKey is QFKYDQAXCYQFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2/c1-2-10-3-5-11(6-4-10)9-18-14-7-12(16)13(17)8-15(14)19(20)21/h3-8,18H,2,9H2,1H3.
What are the key properties of 4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline?
4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline has a molecular weight of 325.20 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 106900043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).