N-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline

C22H20Br2N2O3 — CID 126124844

IUPACN-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
SMILESCc1cccc(NCc2cc(Br)cc(Br)c2OCc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C22H20Br2N2O3/c1-14-4-3-5-21(15(14)2)25-12-17-10-18(23)11-20(24)22(17)29-13-16-6-8-19(9-7-16)26(27)28/h3-11,25H,12-13H2,1-2H3
InChIKeyQZBKPBOABFTEFB-UHFFFAOYSA-N
MW520.22 g/mol
LogP6.93
Rot. Bonds7

About N-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline

N-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline (PubChem CID 126124844) has the molecular formula C22H20Br2N2O3 and a molecular weight of 520.22 g/mol. Its IUPAC name is N-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline.

Molecular Properties

Compound NameN-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
PubChem CID126124844
Molecular FormulaC22H20Br2N2O3
Molecular Weight520.22 g/mol
Exact Mass517.98
IUPAC NameN-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
SMILESCc1cccc(NCc2cc(Br)cc(Br)c2OCc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C22H20Br2N2O3/c1-14-4-3-5-21(15(14)2)25-12-17-10-18(23)11-20(24)22(17)29-13-16-6-8-19(9-7-16)26(27)28/h3-11,25H,12-13H2,1-2H3
InChIKeyQZBKPBOABFTEFB-UHFFFAOYSA-N
XLogP6.93
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.22
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126125357
N-[(3,5-dibromo-2-propoxyphenyl)methyl]-2,3-dimethylaniline
CID 126126469
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126123491
N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125539
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylaniline
CID 43766092
N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126127146
N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126118815
2,4-dibromo-6-[(2,3-dimethylanilino)methyl]phenol
CID 126128843
N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125870
2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline
CID 43519963
N-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126123365
3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121846

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline?
The IUPAC name of N-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline (CID 126124844) is N-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline.
What is the SMILES notation for N-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline?
The canonical SMILES for N-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline is Cc1cccc(NCc2cc(Br)cc(Br)c2OCc2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of N-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline?
The InChIKey is QZBKPBOABFTEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2N2O3/c1-14-4-3-5-21(15(14)2)25-12-17-10-18(23)11-20(24)22(17)29-13-16-6-8-19(9-7-16)26(27)28/h3-11,25H,12-13H2,1-2H3.
What are the key properties of N-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline?
N-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline has a molecular weight of 520.22 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline is sourced from PubChem (CID 126124844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).