N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline

C22H21Br2NO — CID 126122856

IUPACN-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline
SMILESCCc1ccccc1NCc1cc(Br)c(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C22H21Br2NO/c1-2-18-10-6-7-11-21(18)25-14-17-12-19(23)22(20(24)13-17)26-15-16-8-4-3-5-9-16/h3-13,25H,2,14-15H2,1H3
InChIKeyVKZUQJQIGHMWMX-UHFFFAOYSA-N
MW475.22 g/mol
LogP6.97
Rot. Bonds7

About N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline

N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline (PubChem CID 126122856) has the molecular formula C22H21Br2NO and a molecular weight of 475.22 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline
PubChem CID126122856
Molecular FormulaC22H21Br2NO
Molecular Weight475.22 g/mol
Exact Mass473.00
IUPAC NameN-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline
SMILESCCc1ccccc1NCc1cc(Br)c(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C22H21Br2NO/c1-2-18-10-6-7-11-21(18)25-14-17-12-19(23)22(20(24)13-17)26-15-16-8-4-3-5-9-16/h3-13,25H,2,14-15H2,1H3
InChIKeyVKZUQJQIGHMWMX-UHFFFAOYSA-N
XLogP6.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.22
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-ethylaniline
CID 126120263
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126123491
N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline
CID 126121101
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline
CID 126117467
N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-ethylaniline
CID 126117021
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2-ethylaniline
CID 126121520
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline
CID 126122735
N-[(3,5-dichlorophenyl)methyl]-2-ethylaniline
CID 54920225
3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline
CID 3974934
N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215806
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056
3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126128041

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline?
The IUPAC name of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline (CID 126122856) is N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline.
What is the SMILES notation for N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline?
The canonical SMILES for N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline is CCc1ccccc1NCc1cc(Br)c(OCc2ccccc2)c(Br)c1.
What is the InChIKey of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline?
The InChIKey is VKZUQJQIGHMWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2NO/c1-2-18-10-6-7-11-21(18)25-14-17-12-19(23)22(20(24)13-17)26-15-16-8-4-3-5-9-16/h3-13,25H,2,14-15H2,1H3.
What are the key properties of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline?
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline has a molecular weight of 475.22 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline is sourced from PubChem (CID 126122856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).