2-[1-(4-bromophenyl)ethylamino]-2-ethylpropane-1,3-diol

C13H20BrNO2 — CID 113354722

IUPAC2-[1-(4-bromophenyl)ethylamino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO2/c1-3-13(8-16,9-17)15-10(2)11-4-6-12(14)7-5-11/h4-7,10,15-17H,3,8-9H2,1-2H3
InChIKeyFTZUQSUZDZIMIL-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.23
Rot. Bonds6

About 2-[1-(4-bromophenyl)ethylamino]-2-ethylpropane-1,3-diol

2-[1-(4-bromophenyl)ethylamino]-2-ethylpropane-1,3-diol (PubChem CID 113354722) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)ethylamino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)ethylamino]-2-ethylpropane-1,3-diol
PubChem CID113354722
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name2-[1-(4-bromophenyl)ethylamino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO2/c1-3-13(8-16,9-17)15-10(2)11-4-6-12(14)7-5-11/h4-7,10,15-17H,3,8-9H2,1-2H3
InChIKeyFTZUQSUZDZIMIL-UHFFFAOYSA-N
XLogP2.23
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-[1-(4-fluorophenyl)ethylamino]propane-1,3-diol
CID 103935636
2-ethyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]butan-1-ol
CID 62517490
2-[1-(3-bromofuran-2-yl)ethylamino]-2-ethylpropane-1,3-diol
CID 115927552
1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 104930502
2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol
CID 107850371
(1S)-1-(4-bromophenyl)-N-[1-(4-bromophenyl)ethyl]ethanamine
CID 81353910
2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylbutanamide
CID 81359424
2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-ethylbutanamide
CID 115432721
5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid
CID 107866396
2-[1-(5-bromo-1,3-thiazol-2-yl)ethylamino]-2-ethylbutan-1-ol
CID 115920296
2-(aminomethyl)-N-[1-(4-bromophenyl)ethyl]-2-ethylbutanamide
CID 115432411
(2R)-2-(4-bromophenyl)butan-1-ol
CID 59315157

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)ethylamino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[1-(4-bromophenyl)ethylamino]-2-ethylpropane-1,3-diol (CID 113354722) is 2-[1-(4-bromophenyl)ethylamino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[1-(4-bromophenyl)ethylamino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[1-(4-bromophenyl)ethylamino]-2-ethylpropane-1,3-diol is CCC(CO)(CO)NC(C)c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)ethylamino]-2-ethylpropane-1,3-diol?
The InChIKey is FTZUQSUZDZIMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-3-13(8-16,9-17)15-10(2)11-4-6-12(14)7-5-11/h4-7,10,15-17H,3,8-9H2,1-2H3.
What are the key properties of 2-[1-(4-bromophenyl)ethylamino]-2-ethylpropane-1,3-diol?
2-[1-(4-bromophenyl)ethylamino]-2-ethylpropane-1,3-diol has a molecular weight of 302.21 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)ethylamino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 113354722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).