3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline

C16H17BrClNO — CID 63504584

IUPAC3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline
SMILESCc1cc(Cl)cc(C)c1OCCNc1cccc(Br)c1
InChIInChI=1S/C16H17BrClNO/c1-11-8-14(18)9-12(2)16(11)20-7-6-19-15-5-3-4-13(17)10-15/h3-5,8-10,19H,6-7H2,1-2H3
InChIKeyZDFWXINJOYTVBZ-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.21
Rot. Bonds5

About 3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline

3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline (PubChem CID 63504584) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline
PubChem CID63504584
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline
SMILESCc1cc(Cl)cc(C)c1OCCNc1cccc(Br)c1
InChIInChI=1S/C16H17BrClNO/c1-11-8-14(18)9-12(2)16(11)20-7-6-19-15-5-3-4-13(17)10-15/h3-5,8-10,19H,6-7H2,1-2H3
InChIKeyZDFWXINJOYTVBZ-UHFFFAOYSA-N
XLogP5.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline
CID 63506215
N-[2-(3-bromophenoxy)ethyl]-3,5-dichloroaniline
CID 55196746
3-fluoro-N-[2-(2,4,6-trimethylphenoxy)ethyl]aniline
CID 63515360
3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]aniline
CID 62573032
3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline
CID 55093133
3-fluoro-N-[2-(2,4,6-trichlorophenoxy)ethyl]aniline
CID 63505215
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline
CID 63488959
N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline
CID 114676990
5-chloro-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-1,3-dimethylbenzene
CID 123242846
3-bromo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]aniline
CID 63505711
3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline
CID 55195520
3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline
CID 63505886

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline?
The IUPAC name of 3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline (CID 63504584) is 3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline is Cc1cc(Cl)cc(C)c1OCCNc1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline?
The InChIKey is ZDFWXINJOYTVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-11-8-14(18)9-12(2)16(11)20-7-6-19-15-5-3-4-13(17)10-15/h3-5,8-10,19H,6-7H2,1-2H3.
What are the key properties of 3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline?
3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline has a molecular weight of 354.68 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline is sourced from PubChem (CID 63504584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).