N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline

C23H22BrClN2O4 — CID 126123675

IUPACN-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
SMILESCCOc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22BrClN2O4/c1-3-30-22-11-17(13-26-21-12-18(25)7-4-15(21)2)10-20(24)23(22)31-14-16-5-8-19(9-6-16)27(28)29/h4-12,26H,3,13-14H2,1-2H3
InChIKeyNFENKLHKJSYRGT-UHFFFAOYSA-N
MW505.80 g/mol
LogP6.91
Rot. Bonds9

About N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline

N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline (PubChem CID 126123675) has the molecular formula C23H22BrClN2O4 and a molecular weight of 505.80 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
PubChem CID126123675
Molecular FormulaC23H22BrClN2O4
Molecular Weight505.80 g/mol
Exact Mass504.05
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
SMILESCCOc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22BrClN2O4/c1-3-30-22-11-17(13-26-21-12-18(25)7-4-15(21)2)10-20(24)23(22)31-14-16-5-8-19(9-6-16)27(28)29/h4-12,26H,3,13-14H2,1-2H3
InChIKeyNFENKLHKJSYRGT-UHFFFAOYSA-N
XLogP6.91
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.80
LogP ≤ 56.91
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

5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125917
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126122993
5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126120798
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126123595
5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126121963
N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 5217655
5-chloro-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118360
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954
N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126116072
N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126121029
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline
CID 126116027
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline
CID 126124145

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline (CID 126123675) is N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline is CCOc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline?
The InChIKey is NFENKLHKJSYRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN2O4/c1-3-30-22-11-17(13-26-21-12-18(25)7-4-15(21)2)10-20(24)23(22)31-14-16-5-8-19(9-6-16)27(28)29/h4-12,26H,3,13-14H2,1-2H3.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline?
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline has a molecular weight of 505.80 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline is sourced from PubChem (CID 126123675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).