3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline

C17H19BrClNO — CID 43689329

IUPAC3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline
SMILESCCc1ccc(C(C)Nc2cc(Cl)cc(Br)c2OC)cc1
InChIInChI=1S/C17H19BrClNO/c1-4-12-5-7-13(8-6-12)11(2)20-16-10-14(19)9-15(18)17(16)21-3/h5-11,20H,4H2,1-3H3
InChIKeyORUCZBYWKGWNTR-UHFFFAOYSA-N
MW368.70 g/mol
LogP5.85
Rot. Bonds5

About 3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline

3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline (PubChem CID 43689329) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline
PubChem CID43689329
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC Name3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline
SMILESCCc1ccc(C(C)Nc2cc(Cl)cc(Br)c2OC)cc1
InChIInChI=1S/C17H19BrClNO/c1-4-12-5-7-13(8-6-12)11(2)20-16-10-14(19)9-15(18)17(16)21-3/h5-11,20H,4H2,1-3H3
InChIKeyORUCZBYWKGWNTR-UHFFFAOYSA-N
XLogP5.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 43689308
3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
CID 43689304
2,5-dibromo-N-[1-(4-ethylphenyl)ethyl]aniline
CID 43736754
2,4-dichloro-N-[1-(4-ethylphenyl)ethyl]aniline
CID 43104033
3-bromo-5-chloro-2-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
CID 102613331
3-bromo-5-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-methoxyaniline
CID 83117200
4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline
CID 107632037
3-bromo-5-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methoxyaniline
CID 63752106
N-[1-(4-ethylphenyl)ethyl]-2-methoxy-5-methylaniline
CID 43110887
2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline
CID 81269540
N-[1-(4-ethylphenyl)ethyl]-3,5-dimethoxyaniline
CID 43106299
3-chloro-N-[1-(4-ethylphenyl)ethyl]-5-fluoroaniline
CID 107364137

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline?
The IUPAC name of 3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline (CID 43689329) is 3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline.
What is the SMILES notation for 3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline?
The canonical SMILES for 3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline is CCc1ccc(C(C)Nc2cc(Cl)cc(Br)c2OC)cc1.
What is the InChIKey of 3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline?
The InChIKey is ORUCZBYWKGWNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-4-12-5-7-13(8-6-12)11(2)20-16-10-14(19)9-15(18)17(16)21-3/h5-11,20H,4H2,1-3H3.
What are the key properties of 3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline?
3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline has a molecular weight of 368.70 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline is sourced from PubChem (CID 43689329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).