N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline

C22H21BrClNO2 — CID 126121219

IUPACN-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline
SMILESCOc1cc(CNc2ccccc2C)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C22H21BrClNO2/c1-15-5-3-4-6-20(15)25-13-17-11-19(24)22(21(12-17)26-2)27-14-16-7-9-18(23)10-8-16/h3-12,25H,13-14H2,1-2H3
InChIKeyQZQVIZRSOOVVBN-UHFFFAOYSA-N
MW446.77 g/mol
LogP6.61
Rot. Bonds7

About N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline

N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline (PubChem CID 126121219) has the molecular formula C22H21BrClNO2 and a molecular weight of 446.77 g/mol. Its IUPAC name is N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline.

Molecular Properties

Compound NameN-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline
PubChem CID126121219
Molecular FormulaC22H21BrClNO2
Molecular Weight446.77 g/mol
Exact Mass445.04
IUPAC NameN-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline
SMILESCOc1cc(CNc2ccccc2C)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C22H21BrClNO2/c1-15-5-3-4-6-20(15)25-13-17-11-19(24)22(21(12-17)26-2)27-14-16-7-9-18(23)10-8-16/h3-12,25H,13-14H2,1-2H3
InChIKeyQZQVIZRSOOVVBN-UHFFFAOYSA-N
XLogP6.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.77
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126122048
N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126123609
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-2-methylaniline
CID 126128677
N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline
CID 126124733
N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126121825
3-chloro-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125043
4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline
CID 43226477
N-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-ethylaniline
CID 126120263
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline
CID 126141196
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954
N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125539
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126122526

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline?
The IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline (CID 126121219) is N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline.
What is the SMILES notation for N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline?
The canonical SMILES for N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline is COc1cc(CNc2ccccc2C)cc(Cl)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline?
The InChIKey is QZQVIZRSOOVVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClNO2/c1-15-5-3-4-6-20(15)25-13-17-11-19(24)22(21(12-17)26-2)27-14-16-7-9-18(23)10-8-16/h3-12,25H,13-14H2,1-2H3.
What are the key properties of N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline?
N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline has a molecular weight of 446.77 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline is sourced from PubChem (CID 126121219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).