5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline

C16H17BrClNO2 — CID 63478614

IUPAC5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
SMILESCOc1ccc(C(C)Nc2cc(Br)ccc2Cl)cc1OC
InChIInChI=1S/C16H17BrClNO2/c1-10(19-14-9-12(17)5-6-13(14)18)11-4-7-15(20-2)16(8-11)21-3/h4-10,19H,1-3H3
InChIKeyZBVUQORJIRLXEG-UHFFFAOYSA-N
MW370.67 g/mol
LogP5.29
Rot. Bonds5

About 5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline

5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline (PubChem CID 63478614) has the molecular formula C16H17BrClNO2 and a molecular weight of 370.67 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
PubChem CID63478614
Molecular FormulaC16H17BrClNO2
Molecular Weight370.67 g/mol
Exact Mass369.01
IUPAC Name5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
SMILESCOc1ccc(C(C)Nc2cc(Br)ccc2Cl)cc1OC
InChIInChI=1S/C16H17BrClNO2/c1-10(19-14-9-12(17)5-6-13(14)18)11-4-7-15(20-2)16(8-11)21-3/h4-10,19H,1-3H3
InChIKeyZBVUQORJIRLXEG-UHFFFAOYSA-N
XLogP5.29
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 ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline
CID 43555308
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline
CID 43774920
4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]pyridin-3-amine
CID 83165925
5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile
CID 133407162
N-[1-(4-bromophenyl)ethyl]-2-chloro-5-methoxyaniline
CID 55193327
5-bromo-2-chloro-N-(1-naphthalen-2-ylethyl)aniline
CID 63478602
3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 43104722
5-bromo-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]pyridin-2-amine
CID 103580081
2,5-dibromo-N-[1-(3,4-dichlorophenyl)ethyl]aniline
CID 43736741
2-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-methoxyaniline
CID 83058858
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline
CID 43772643
4-bromo-1-chloro-2-[chloro-(3,4-dimethoxyphenyl)methyl]benzene
CID 63429005

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline?
The IUPAC name of 5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline (CID 63478614) is 5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline.
What is the SMILES notation for 5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline?
The canonical SMILES for 5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline is COc1ccc(C(C)Nc2cc(Br)ccc2Cl)cc1OC.
What is the InChIKey of 5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline?
The InChIKey is ZBVUQORJIRLXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO2/c1-10(19-14-9-12(17)5-6-13(14)18)11-4-7-15(20-2)16(8-11)21-3/h4-10,19H,1-3H3.
What are the key properties of 5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline?
5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline has a molecular weight of 370.67 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline is sourced from PubChem (CID 63478614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).