4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline

C16H17BrClNO2 — CID 43226477

IUPAC4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline
SMILESCOc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OC
InChIInChI=1S/C16H17BrClNO2/c1-10-6-12(17)4-5-14(10)19-9-11-7-13(18)16(21-3)15(8-11)20-2/h4-8,19H,9H2,1-3H3
InChIKeyYLWGHIQTNKOBKS-UHFFFAOYSA-N
MW370.67 g/mol
LogP5.04
Rot. Bonds5

About 4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline

4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline (PubChem CID 43226477) has the molecular formula C16H17BrClNO2 and a molecular weight of 370.67 g/mol. Its IUPAC name is 4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline
PubChem CID43226477
Molecular FormulaC16H17BrClNO2
Molecular Weight370.67 g/mol
Exact Mass369.01
IUPAC Name4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline
SMILESCOc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OC
InChIInChI=1S/C16H17BrClNO2/c1-10-6-12(17)4-5-14(10)19-9-11-7-13(18)16(21-3)15(8-11)20-2/h4-8,19H,9H2,1-3H3
InChIKeyYLWGHIQTNKOBKS-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-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline
CID 43772637
N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline
CID 126121219
2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline
CID 43683217
2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 1115726
2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyridin-3-amine
CID 43782434
5-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-methylaniline
CID 43787845
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline
CID 43785217
N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126121825
[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]methanol
CID 115777895
2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 71894202
4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 55199010
4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058449

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline?
The IUPAC name of 4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline (CID 43226477) is 4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline.
What is the SMILES notation for 4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline?
The canonical SMILES for 4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline is COc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1OC.
What is the InChIKey of 4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline?
The InChIKey is YLWGHIQTNKOBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO2/c1-10-6-12(17)4-5-14(10)19-9-11-7-13(18)16(21-3)15(8-11)20-2/h4-8,19H,9H2,1-3H3.
What are the key properties of 4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline?
4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-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 4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline is sourced from PubChem (CID 43226477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).