2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol

C12H18BrNO2 — CID 115724199

IUPAC2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol
SMILESCC(Cc1cccc(Br)c1)NC(CO)CO
InChIInChI=1S/C12H18BrNO2/c1-9(14-12(7-15)8-16)5-10-3-2-4-11(13)6-10/h2-4,6,9,12,14-16H,5,7-8H2,1H3
InChIKeyDWUHXXWARNRZLR-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.32
Rot. Bonds6

About 2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol

2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol (PubChem CID 115724199) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol
PubChem CID115724199
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol
SMILESCC(Cc1cccc(Br)c1)NC(CO)CO
InChIInChI=1S/C12H18BrNO2/c1-9(14-12(7-15)8-16)5-10-3-2-4-11(13)6-10/h2-4,6,9,12,14-16H,5,7-8H2,1H3
InChIKeyDWUHXXWARNRZLR-UHFFFAOYSA-N
XLogP1.32
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(3-bromophenyl)propan-2-ylamino]butan-1-ol
CID 115705338
(2R)-2-[1-(4-bromophenyl)propan-2-ylamino]-3-phenylpropan-1-ol
CID 103522475
(2S)-3-phenyl-2-(1-phenylpropan-2-ylamino)propan-1-ol
CID 107862363
1-(3-bromophenyl)-N-(trideuteriomethyl)propan-2-amine
CID 169435063
N-[(2R)-1-(3-bromophenyl)propan-2-yl]formamide
CID 125472845
2-[(3-bromophenyl)methyl]-6-methylheptan-1-ol
CID 83168879
(2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol
CID 71415314
2-[(3-bromophenyl)methyl]-4-ethylhexan-1-ol
CID 82934582
N-[1-(3-bromophenyl)propan-2-yl]-2-(methylamino)acetamide
CID 119740640
2-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylpentan-1-ol
CID 115712077
(2R)-2-[1-(3-fluorophenyl)propan-2-ylamino]-3-phenylpropan-1-ol
CID 104926148
2-(aminomethyl)-3-(3-bromophenyl)propan-1-ol;hydrochloride
CID 86811592

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol?
The IUPAC name of 2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol (CID 115724199) is 2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol.
What is the SMILES notation for 2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol?
The canonical SMILES for 2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol is CC(Cc1cccc(Br)c1)NC(CO)CO.
What is the InChIKey of 2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol?
The InChIKey is DWUHXXWARNRZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-9(14-12(7-15)8-16)5-10-3-2-4-11(13)6-10/h2-4,6,9,12,14-16H,5,7-8H2,1H3.
What are the key properties of 2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol?
2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol has a molecular weight of 288.19 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol is sourced from PubChem (CID 115724199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).