N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline

C16H17BrClNO2 — CID 66254209

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline
SMILESCOc1cc(Br)c(CNc2c(C)cccc2Cl)cc1OC
InChIInChI=1S/C16H17BrClNO2/c1-10-5-4-6-13(18)16(10)19-9-11-7-14(20-2)15(21-3)8-12(11)17/h4-8,19H,9H2,1-3H3
InChIKeyTUHDFLKTENSXJF-UHFFFAOYSA-N
MW370.67 g/mol
LogP5.04
Rot. Bonds5

About N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline (PubChem CID 66254209) has the molecular formula C16H17BrClNO2 and a molecular weight of 370.67 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline
PubChem CID66254209
Molecular FormulaC16H17BrClNO2
Molecular Weight370.67 g/mol
Exact Mass369.01
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline
SMILESCOc1cc(Br)c(CNc2c(C)cccc2Cl)cc1OC
InChIInChI=1S/C16H17BrClNO2/c1-10-5-4-6-13(18)16(10)19-9-11-7-14(20-2)15(21-3)8-12(11)17/h4-8,19H,9H2,1-3H3
InChIKeyTUHDFLKTENSXJF-UHFFFAOYSA-N
XLogP5.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.67
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline
CID 66251869
2-[(2-chloro-6-methylanilino)methyl]-6-methoxyphenol
CID 51047338
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline
CID 66252033
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 43220575
4-[(2-chloro-6-methylanilino)methyl]-2,6-dimethoxyphenol
CID 66253798
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol
CID 115951587
N-[(5-bromo-2-propoxyphenyl)methyl]-2-chloro-6-methylaniline
CID 66253441
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methoxyaniline
CID 66545038
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542887
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66543273
2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-6-methylaniline
CID 66251464

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline (CID 66254209) is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline is COc1cc(Br)c(CNc2c(C)cccc2Cl)cc1OC.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline?
The InChIKey is TUHDFLKTENSXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO2/c1-10-5-4-6-13(18)16(10)19-9-11-7-14(20-2)15(21-3)8-12(11)17/h4-8,19H,9H2,1-3H3.
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline?
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline has a molecular weight of 370.67 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline is sourced from PubChem (CID 66254209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).