2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline

C16H17ClN2O4 — CID 78885729

IUPAC2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
SMILESCCOc1cc(CNc2ccc([N+](=O)[O-])cc2Cl)ccc1OC
InChIInChI=1S/C16H17ClN2O4/c1-3-23-16-8-11(4-7-15(16)22-2)10-18-14-6-5-12(19(20)21)9-13(14)17/h4-9,18H,3,10H2,1-2H3
InChIKeyRJQUDWKEAGOEDN-UHFFFAOYSA-N
MW336.78 g/mol
LogP4.27
Rot. Bonds7

About 2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline

2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline (PubChem CID 78885729) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
PubChem CID78885729
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
SMILESCCOc1cc(CNc2ccc([N+](=O)[O-])cc2Cl)ccc1OC
InChIInChI=1S/C16H17ClN2O4/c1-3-23-16-8-11(4-7-15(16)22-2)10-18-14-6-5-12(19(20)21)9-13(14)17/h4-9,18H,3,10H2,1-2H3
InChIKeyRJQUDWKEAGOEDN-UHFFFAOYSA-N
XLogP4.27
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292473
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4722308
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292475
N'-(2-chloro-4-nitrophenyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 17292400
2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline
CID 43785645
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292470
N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717734
N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline
CID 46762297
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722316

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline (CID 78885729) is 2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline is CCOc1cc(CNc2ccc([N+](=O)[O-])cc2Cl)ccc1OC.
What is the InChIKey of 2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline?
The InChIKey is RJQUDWKEAGOEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-3-23-16-8-11(4-7-15(16)22-2)10-18-14-6-5-12(19(20)21)9-13(14)17/h4-9,18H,3,10H2,1-2H3.
What are the key properties of 2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline?
2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline has a molecular weight of 336.78 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 78885729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).