N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline

C16H17BrClNO — CID 43772643

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline
SMILESCOc1ccc(C(C)Nc2ccc(C)cc2Cl)cc1Br
InChIInChI=1S/C16H17BrClNO/c1-10-4-6-15(14(18)8-10)19-11(2)12-5-7-16(20-3)13(17)9-12/h4-9,11,19H,1-3H3
InChIKeyJELWDDDDSDLCDU-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.59
Rot. Bonds4

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline (PubChem CID 43772643) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline
PubChem CID43772643
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline
SMILESCOc1ccc(C(C)Nc2ccc(C)cc2Cl)cc1Br
InChIInChI=1S/C16H17BrClNO/c1-10-4-6-15(14(18)8-10)19-11(2)12-5-7-16(20-3)13(17)9-12/h4-9,11,19H,1-3H3
InChIKeyJELWDDDDSDLCDU-UHFFFAOYSA-N
XLogP5.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline
CID 43774920
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoro-5-methylaniline
CID 43772760
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,5-dimethylaniline
CID 43763980
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785070
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoroaniline
CID 43759736
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline
CID 43785212
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline
CID 43759521
5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 63478614
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43772388
N-[1-(3-bromo-4-methoxyphenyl)ethyl]aniline
CID 43756086
2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43784482
4-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-chloroaniline
CID 43774962

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline (CID 43772643) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline is COc1ccc(C(C)Nc2ccc(C)cc2Cl)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline?
The InChIKey is JELWDDDDSDLCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-10-4-6-15(14(18)8-10)19-11(2)12-5-7-16(20-3)13(17)9-12/h4-9,11,19H,1-3H3.
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline has a molecular weight of 354.68 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline is sourced from PubChem (CID 43772643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).