3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline

C12H17BrClNO3 — CID 103177316

IUPAC3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline
SMILESCOCCCOCCOc1c(N)cc(Cl)cc1Br
InChIInChI=1S/C12H17BrClNO3/c1-16-3-2-4-17-5-6-18-12-10(13)7-9(14)8-11(12)15/h7-8H,2-6,15H2,1H3
InChIKeyALPUIWHRAZZRCY-UHFFFAOYSA-N
MW338.63 g/mol
LogP3.12
Rot. Bonds8

About 3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline

3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline (PubChem CID 103177316) has the molecular formula C12H17BrClNO3 and a molecular weight of 338.63 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline
PubChem CID103177316
Molecular FormulaC12H17BrClNO3
Molecular Weight338.63 g/mol
Exact Mass337.01
IUPAC Name3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline
SMILESCOCCCOCCOc1c(N)cc(Cl)cc1Br
InChIInChI=1S/C12H17BrClNO3/c1-16-3-2-4-17-5-6-18-12-10(13)7-9(14)8-11(12)15/h7-8H,2-6,15H2,1H3
InChIKeyALPUIWHRAZZRCY-UHFFFAOYSA-N
XLogP3.12
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.63
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-fluoro-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408888
[3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine
CID 107741510
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 103176787
3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408903
3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde
CID 107738282
3-(2-amino-6-bromo-4-chlorophenoxy)-N,N-dimethylpropanamide
CID 54879248
2-[5-chloro-3-methoxy-2-[2-(3-methoxypropoxy)ethoxy]phenyl]ethanamine
CID 103181909
[3,5-dichloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine
CID 103409014
3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline
CID 138985881
5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline
CID 114048423
3-bromo-5-fluoro-2-(2-propoxyethoxy)aniline
CID 106449299
3-amino-5-iodo-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177319

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline?
The IUPAC name of 3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline (CID 103177316) is 3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline is COCCCOCCOc1c(N)cc(Cl)cc1Br.
What is the InChIKey of 3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline?
The InChIKey is ALPUIWHRAZZRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO3/c1-16-3-2-4-17-5-6-18-12-10(13)7-9(14)8-11(12)15/h7-8H,2-6,15H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline?
3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline has a molecular weight of 338.63 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline is sourced from PubChem (CID 103177316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).