4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline

C12H16BrCl2NO2 — CID 107789122

IUPAC4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline
SMILESCOCCOCCCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H16BrCl2NO2/c1-17-7-8-18-6-2-5-16-10-4-3-9(13)11(14)12(10)15/h3-4,16H,2,5-8H2,1H3
InChIKeyMBQNAEBTHMZJFH-UHFFFAOYSA-N
MW357.08 g/mol
LogP4.22
Rot. Bonds8

About 4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline

4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline (PubChem CID 107789122) has the molecular formula C12H16BrCl2NO2 and a molecular weight of 357.08 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline
PubChem CID107789122
Molecular FormulaC12H16BrCl2NO2
Molecular Weight357.08 g/mol
Exact Mass354.97
IUPAC Name4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline
SMILESCOCCOCCCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H16BrCl2NO2/c1-17-7-8-18-6-2-5-16-10-4-3-9(13)11(14)12(10)15/h3-4,16H,2,5-8H2,1H3
InChIKeyMBQNAEBTHMZJFH-UHFFFAOYSA-N
XLogP4.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.08
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline
CID 104589265
4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline
CID 107789062
4-bromo-2,3-dichloro-N-octylaniline
CID 107787758
4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 107788842
2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid
CID 114098773
N-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline
CID 107644761
4-fluoro-2-iodo-N-[3-(2-methoxyethoxy)propyl]aniline
CID 103409573
4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine
CID 114097566
N-[3-(2-methoxyethoxy)propyl]-2-(trifluoromethyl)aniline
CID 103409295
2-methoxy-N-[3-(2-methoxyethoxy)propyl]-5-methylaniline
CID 103409333
1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol
CID 107788952
1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 107788923

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline (CID 107789122) is 4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline is COCCOCCCNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline?
The InChIKey is MBQNAEBTHMZJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrCl2NO2/c1-17-7-8-18-6-2-5-16-10-4-3-9(13)11(14)12(10)15/h3-4,16H,2,5-8H2,1H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline?
4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline has a molecular weight of 357.08 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline is sourced from PubChem (CID 107789122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).