N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline

C22H20Br2N2O4 — CID 126121029

IUPACN-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1
InChIInChI=1S/C22H20Br2N2O4/c1-2-29-19-9-5-17(6-10-19)25-13-16-11-20(23)22(21(24)12-16)30-14-15-3-7-18(8-4-15)26(27)28/h3-12,25H,2,13-14H2,1H3
InChIKeyIVKIRLBNYSNGMA-UHFFFAOYSA-N
MW536.22 g/mol
LogP6.71
Rot. Bonds9

About N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline

N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline (PubChem CID 126121029) has the molecular formula C22H20Br2N2O4 and a molecular weight of 536.22 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
PubChem CID126121029
Molecular FormulaC22H20Br2N2O4
Molecular Weight536.22 g/mol
Exact Mass533.98
IUPAC NameN-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1
InChIInChI=1S/C22H20Br2N2O4/c1-2-29-19-9-5-17(6-10-19)25-13-16-11-20(23)22(21(24)12-16)30-14-15-3-7-18(8-4-15)26(27)28/h3-12,25H,2,13-14H2,1H3
InChIKeyIVKIRLBNYSNGMA-UHFFFAOYSA-N
XLogP6.71
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.22
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126122993
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126123595
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126119651
4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121890
N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126116072
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126182001
N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 126184947
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
CID 126123675
N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537180
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethoxyaniline
CID 126119393
N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126119182
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline
CID 43764278

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline?
The IUPAC name of N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline (CID 126121029) is N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline.
What is the SMILES notation for N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline?
The canonical SMILES for N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline is CCOc1ccc(NCc2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1.
What is the InChIKey of N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline?
The InChIKey is IVKIRLBNYSNGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2N2O4/c1-2-29-19-9-5-17(6-10-19)25-13-16-11-20(23)22(21(24)12-16)30-14-15-3-7-18(8-4-15)26(27)28/h3-12,25H,2,13-14H2,1H3.
What are the key properties of N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline?
N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline has a molecular weight of 536.22 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline is sourced from PubChem (CID 126121029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).