1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol

C12H17BrClNO2 — CID 113445450

IUPAC1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol
SMILESCCOCC(O)CNc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C12H17BrClNO2/c1-3-17-7-9(16)6-15-12-5-11(14)8(2)4-10(12)13/h4-5,9,15-16H,3,6-7H2,1-2H3
InChIKeyIWBPZNMAAHLOSH-UHFFFAOYSA-N
MW322.63 g/mol
LogP3.22
Rot. Bonds6

About 1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol

1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol (PubChem CID 113445450) has the molecular formula C12H17BrClNO2 and a molecular weight of 322.63 g/mol. Its IUPAC name is 1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol
PubChem CID113445450
Molecular FormulaC12H17BrClNO2
Molecular Weight322.63 g/mol
Exact Mass321.01
IUPAC Name1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol
SMILESCCOCC(O)CNc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C12H17BrClNO2/c1-3-17-7-9(16)6-15-12-5-11(14)8(2)4-10(12)13/h4-5,9,15-16H,3,6-7H2,1-2H3
InChIKeyIWBPZNMAAHLOSH-UHFFFAOYSA-N
XLogP3.22
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.63
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 104723529
1-(5-bromo-4-fluoro-2-methylanilino)-3-ethoxypropan-2-ol
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2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline
CID 106452481
1-(2,5-dichloro-4-methylanilino)butan-2-ol
CID 104726754
1-(2,5-dibromoanilino)-3-(2-ethoxyethoxy)propan-2-ol
CID 61467302
3-(2-bromo-5-chloro-4-methylanilino)-2-methylpropanamide
CID 104723467
2-(2-bromo-5-chloro-4-methylanilino)-1-(4-fluorophenyl)ethanol
CID 104723407
2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline
CID 104722862
1-(3-chloroanilino)-3-ethoxypropan-2-ol
CID 63932337
2-bromo-N-butan-2-yl-5-chloro-4-methylaniline
CID 104722467
2-bromo-5-chloro-N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-methylaniline
CID 106438063
1-ethoxy-3-(2-ethylanilino)propan-2-ol
CID 63934398

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol?
The IUPAC name of 1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol (CID 113445450) is 1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol.
What is the SMILES notation for 1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol?
The canonical SMILES for 1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol is CCOCC(O)CNc1cc(Cl)c(C)cc1Br.
What is the InChIKey of 1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol?
The InChIKey is IWBPZNMAAHLOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO2/c1-3-17-7-9(16)6-15-12-5-11(14)8(2)4-10(12)13/h4-5,9,15-16H,3,6-7H2,1-2H3.
What are the key properties of 1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol?
1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol has a molecular weight of 322.63 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol is sourced from PubChem (CID 113445450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).