3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol

C12H18BrNO2 — CID 115122353

IUPAC3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol
SMILESCc1ccc(Br)cc1CCNCC(O)CO
InChIInChI=1S/C12H18BrNO2/c1-9-2-3-11(13)6-10(9)4-5-14-7-12(16)8-15/h2-3,6,12,14-16H,4-5,7-8H2,1H3
InChIKeyJEGGSDCFZQIZQE-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.24
Rot. Bonds6

About 3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol

3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol (PubChem CID 115122353) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol
PubChem CID115122353
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol
SMILESCc1ccc(Br)cc1CCNCC(O)CO
InChIInChI=1S/C12H18BrNO2/c1-9-2-3-11(13)6-10(9)4-5-14-7-12(16)8-15/h2-3,6,12,14-16H,4-5,7-8H2,1H3
InChIKeyJEGGSDCFZQIZQE-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol
CID 115121662
N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine
CID 115198789
3-[2-(2-bromophenyl)ethylamino]propane-1,2-diol
CID 115122367
3-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]propane-1,2-diol
CID 115122296
1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol
CID 115121601
N-[2-(5-bromo-2-methylphenyl)ethyl]propan-2-amine
CID 82648119
N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202149
(2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol
CID 81292963
5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid
CID 115122702
3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol
CID 115122267
2-[[2-(5-bromo-2-methoxyphenyl)ethylamino]methyl]-3-methylbutan-1-ol
CID 115252199
1-[2-(2-methylphenyl)ethylamino]butan-2-ol
CID 79749191

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol?
The IUPAC name of 3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol (CID 115122353) is 3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol.
What is the SMILES notation for 3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol?
The canonical SMILES for 3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol is Cc1ccc(Br)cc1CCNCC(O)CO.
What is the InChIKey of 3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol?
The InChIKey is JEGGSDCFZQIZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-9-2-3-11(13)6-10(9)4-5-14-7-12(16)8-15/h2-3,6,12,14-16H,4-5,7-8H2,1H3.
What are the key properties of 3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol?
3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol has a molecular weight of 288.19 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol is sourced from PubChem (CID 115122353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).