4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline

C12H16BrCl2NO — CID 107788842

IUPAC4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
SMILESCC(C)COCCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H16BrCl2NO/c1-8(2)7-17-6-5-16-10-4-3-9(13)11(14)12(10)15/h3-4,8,16H,5-7H2,1-2H3
InChIKeyBROXFKBGKZKZRL-UHFFFAOYSA-N
MW341.08 g/mol
LogP4.84
Rot. Bonds6

About 4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline

4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline (PubChem CID 107788842) has the molecular formula C12H16BrCl2NO and a molecular weight of 341.08 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
PubChem CID107788842
Molecular FormulaC12H16BrCl2NO
Molecular Weight341.08 g/mol
Exact Mass338.98
IUPAC Name4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
SMILESCC(C)COCCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H16BrCl2NO/c1-8(2)7-17-6-5-16-10-4-3-9(13)11(14)12(10)15/h3-4,8,16H,5-7H2,1-2H3
InChIKeyBROXFKBGKZKZRL-UHFFFAOYSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.08
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451573
1-N,2-N-bis[2-(2-methylpropoxy)ethyl]benzene-1,2-diamine
CID 22457316
1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 107788923
4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline
CID 104589265
4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline
CID 107789122
2,5-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451146
4-bromo-2,6-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451560
5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451652
2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline
CID 106452025
4-bromo-2,3-dichloro-N-octylaniline
CID 107787758
1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol
CID 107788952
5-chloro-2-methoxy-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451352

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline (CID 107788842) is 4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline is CC(C)COCCNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline?
The InChIKey is BROXFKBGKZKZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrCl2NO/c1-8(2)7-17-6-5-16-10-4-3-9(13)11(14)12(10)15/h3-4,8,16H,5-7H2,1-2H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline?
4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline has a molecular weight of 341.08 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline is sourced from PubChem (CID 107788842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).