N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline

C23H23BrClNO2 — CID 126126981

IUPACN-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline
SMILESCOc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C23H23BrClNO2/c1-15-6-4-9-21(16(15)2)26-13-18-11-20(24)23(22(12-18)27-3)28-14-17-7-5-8-19(25)10-17/h4-12,26H,13-14H2,1-3H3
InChIKeyRRQCPVVTZPUQKX-UHFFFAOYSA-N
MW460.80 g/mol
LogP6.92
Rot. Bonds7

About N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline

N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline (PubChem CID 126126981) has the molecular formula C23H23BrClNO2 and a molecular weight of 460.80 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline
PubChem CID126126981
Molecular FormulaC23H23BrClNO2
Molecular Weight460.80 g/mol
Exact Mass459.06
IUPAC NameN-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline
SMILESCOc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C23H23BrClNO2/c1-15-6-4-9-21(16(15)2)26-13-18-11-20(24)23(22(12-18)27-3)28-14-17-7-5-8-19(25)10-17/h4-12,26H,13-14H2,1-3H3
InChIKeyRRQCPVVTZPUQKX-UHFFFAOYSA-N
XLogP6.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dimethylaniline
CID 126123665
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline
CID 126116027
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline
CID 5135171
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126123491
N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126123853
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056
N-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126126081
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline
CID 126128582
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51991602
3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126128041
4-chloro-N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126189717

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline?
The IUPAC name of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline (CID 126126981) is N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline.
What is the SMILES notation for N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline?
The canonical SMILES for N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline is COc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1cccc(Cl)c1.
What is the InChIKey of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline?
The InChIKey is RRQCPVVTZPUQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClNO2/c1-15-6-4-9-21(16(15)2)26-13-18-11-20(24)23(22(12-18)27-3)28-14-17-7-5-8-19(25)10-17/h4-12,26H,13-14H2,1-3H3.
What are the key properties of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline?
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline has a molecular weight of 460.80 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline is sourced from PubChem (CID 126126981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).