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

C23H23BrN2O4 — CID 126116072

IUPACN-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
SMILESCOc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H23BrN2O4/c1-15-4-7-19(10-16(15)2)25-13-18-11-21(24)23(22(12-18)29-3)30-14-17-5-8-20(9-6-17)26(27)28/h4-12,25H,13-14H2,1-3H3
InChIKeyKPAXDYQSDWIHNI-UHFFFAOYSA-N
MW471.35 g/mol
LogP6.17
Rot. Bonds8

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

N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline (PubChem CID 126116072) has the molecular formula C23H23BrN2O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
PubChem CID126116072
Molecular FormulaC23H23BrN2O4
Molecular Weight471.35 g/mol
Exact Mass470.08
IUPAC NameN-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
SMILESCOc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H23BrN2O4/c1-15-4-7-19(10-16(15)2)25-13-18-11-21(24)23(22(12-18)29-3)30-14-17-5-8-20(9-6-17)26(27)28/h4-12,25H,13-14H2,1-3H3
InChIKeyKPAXDYQSDWIHNI-UHFFFAOYSA-N
XLogP6.17
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.35
LogP ≤ 56.17
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-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126123595
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291607
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126122993
N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126134530
N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126125583
N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126121029
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
CID 126125683
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
CID 126123675
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126119651
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126128630
2-[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539260
N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline
CID 81145275

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline?
The IUPAC name of N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline (CID 126116072) is N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline.
What is the SMILES notation for N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline?
The canonical SMILES for N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline is COc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline?
The InChIKey is KPAXDYQSDWIHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O4/c1-15-4-7-19(10-16(15)2)25-13-18-11-21(24)23(22(12-18)29-3)30-14-17-5-8-20(9-6-17)26(27)28/h4-12,25H,13-14H2,1-3H3.
What are the key properties of N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline?
N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline has a molecular weight of 471.35 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline is sourced from PubChem (CID 126116072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).