(2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol

C11H16BrNO2 — CID 81292963

IUPAC(2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol
SMILESCCc1cc(Br)ccc1NC[C@H](O)CO
InChIInChI=1S/C11H16BrNO2/c1-2-8-5-9(12)3-4-11(8)13-6-10(15)7-14/h3-5,10,13-15H,2,6-7H2,1H3/t10-/m0/s1
InChIKeyHGQWVKREJGWMFT-JTQLQIEISA-N
MW274.16 g/mol
LogP1.78
Rot. Bonds5

About (2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol

(2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol (PubChem CID 81292963) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is (2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol
PubChem CID81292963
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name(2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol
SMILESCCc1cc(Br)ccc1NC[C@H](O)CO
InChIInChI=1S/C11H16BrNO2/c1-2-8-5-9(12)3-4-11(8)13-6-10(15)7-14/h3-5,10,13-15H,2,6-7H2,1H3/t10-/m0/s1
InChIKeyHGQWVKREJGWMFT-JTQLQIEISA-N
XLogP1.78
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-ethyl-N-(2-methylpropyl)aniline
CID 81292281
3-(4-bromo-2-fluoroanilino)propane-1,2-diol
CID 76891707
3-(2,5-dibromoanilino)propane-1,2-diol
CID 76904670
3-(5-bromo-2-ethoxyanilino)propane-1,2-diol
CID 168596387
3-(4-bromo-2-ethylanilino)butan-2-ol
CID 81292425
2-(4-bromo-2-ethylanilino)-1-(4-methoxyphenyl)ethanol
CID 81288515
1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81288502
4-bromo-N-butyl-2-ethylaniline
CID 81291753
4-bromo-2-ethyl-N-prop-2-ynylaniline
CID 80979330
1-(2,5-dibromoanilino)butan-2-ol
CID 61467144
2-(4-bromo-2-ethylanilino)-N,N-dimethylacetamide
CID 80979820
4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81287078

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol?
The IUPAC name of (2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol (CID 81292963) is (2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol?
The canonical SMILES for (2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol is CCc1cc(Br)ccc1NC[C@H](O)CO.
What is the InChIKey of (2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol?
The InChIKey is HGQWVKREJGWMFT-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-2-8-5-9(12)3-4-11(8)13-6-10(15)7-14/h3-5,10,13-15H,2,6-7H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol?
(2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol has a molecular weight of 274.16 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol is sourced from PubChem (CID 81292963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).