3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol

C11H16BrNO2 — CID 168596082

IUPAC3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol
SMILESCc1cc(NCC(O)CO)c(C)cc1Br
InChIInChI=1S/C11H16BrNO2/c1-7-4-11(8(2)3-10(7)12)13-5-9(15)6-14/h3-4,9,13-15H,5-6H2,1-2H3
InChIKeyRYCWSTZOUCMVIW-UHFFFAOYSA-N
MW274.16 g/mol
LogP1.83
Rot. Bonds4

About 3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol

3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol (PubChem CID 168596082) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is 3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol
PubChem CID168596082
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol
SMILESCc1cc(NCC(O)CO)c(C)cc1Br
InChIInChI=1S/C11H16BrNO2/c1-7-4-11(8(2)3-10(7)12)13-5-9(15)6-14/h3-4,9,13-15H,5-6H2,1-2H3
InChIKeyRYCWSTZOUCMVIW-UHFFFAOYSA-N
XLogP1.83
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dibromo-5-methylanilino)propane-1,2-diol
CID 168596416
(2R)-3-(4-bromo-3-methylanilino)propane-1,2-diol
CID 70935022
3-[(5-bromo-4-methyl-2-pyridinyl)amino]propane-1,2-diol
CID 86802622
[4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate
CID 168594883
3-(3-bromo-2-methylanilino)propane-1,2-diol
CID 107633538
3-(2,5-dibromoanilino)propane-1,2-diol
CID 76904670
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol
CID 168596172
3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
CID 168593662
3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol
CID 168595054
3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol
CID 23500034
(2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol
CID 61142582

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol?
The IUPAC name of 3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol (CID 168596082) is 3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol.
What is the SMILES notation for 3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol?
The canonical SMILES for 3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol is Cc1cc(NCC(O)CO)c(C)cc1Br.
What is the InChIKey of 3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol?
The InChIKey is RYCWSTZOUCMVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-7-4-11(8(2)3-10(7)12)13-5-9(15)6-14/h3-4,9,13-15H,5-6H2,1-2H3.
What are the key properties of 3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol?
3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol has a molecular weight of 274.16 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol is sourced from PubChem (CID 168596082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).