1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol

C12H18BrNO3 — CID 54994295

IUPAC1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)c1cc(Br)ccc1CO
InChIInChI=1S/C12H18BrNO3/c1-14(6-11(16)8-17-2)12-5-10(13)4-3-9(12)7-15/h3-5,11,15-16H,6-8H2,1-2H3
InChIKeyABMQPZHTEQMMEU-UHFFFAOYSA-N
MW304.18 g/mol
LogP1.38
Rot. Bonds6

About 1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol

1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol (PubChem CID 54994295) has the molecular formula C12H18BrNO3 and a molecular weight of 304.18 g/mol. Its IUPAC name is 1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol
PubChem CID54994295
Molecular FormulaC12H18BrNO3
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC Name1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)c1cc(Br)ccc1CO
InChIInChI=1S/C12H18BrNO3/c1-14(6-11(16)8-17-2)12-5-10(13)4-3-9(12)7-15/h3-5,11,15-16H,6-8H2,1-2H3
InChIKeyABMQPZHTEQMMEU-UHFFFAOYSA-N
XLogP1.38
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(hydroxymethyl)-3-pyridinyl]-methylamino]-3-methoxypropan-2-ol
CID 105066791
[4-bromo-2-[(4-bromophenyl)methyl-methylamino]phenyl]methanol
CID 61415453
1-[(5-bromo-2-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62014573
3-(5-bromo-N,2-dimethylanilino)propane-1,2-diol
CID 115122058
2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide
CID 43375136
1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol
CID 55188528
3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 82804546
1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol
CID 66109747
1-[4-fluoro-2-[(1R)-1-hydroxyethyl]-N-methylanilino]-3-methoxypropan-2-ol
CID 63372729
1-(2-amino-N,4,5-trimethylanilino)-3-methoxypropan-2-ol
CID 114281243
1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol
CID 82971014
6-bromo-N-(2-hydroxy-3-methoxypropyl)-N-methylnaphthalene-2-carboxamide
CID 115283349

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol (CID 54994295) is 1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol is COCC(O)CN(C)c1cc(Br)ccc1CO.
What is the InChIKey of 1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol?
The InChIKey is ABMQPZHTEQMMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3/c1-14(6-11(16)8-17-2)12-5-10(13)4-3-9(12)7-15/h3-5,11,15-16H,6-8H2,1-2H3.
What are the key properties of 1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol?
1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol has a molecular weight of 304.18 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol is sourced from PubChem (CID 54994295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).