5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide

C13H18BrNO3 — CID 107729713

IUPAC5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCO)C(=O)c1cc(Br)ccc1O
InChIInChI=1S/C13H18BrNO3/c1-9(2)15(6-3-7-16)13(18)11-8-10(14)4-5-12(11)17/h4-5,8-9,16-17H,3,6-7H2,1-2H3
InChIKeyUGRWTRYNXNUSES-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.39
Rot. Bonds5

About 5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide

5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide (PubChem CID 107729713) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
PubChem CID107729713
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCO)C(=O)c1cc(Br)ccc1O
InChIInChI=1S/C13H18BrNO3/c1-9(2)15(6-3-7-16)13(18)11-8-10(14)4-5-12(11)17/h4-5,8-9,16-17H,3,6-7H2,1-2H3
InChIKeyUGRWTRYNXNUSES-UHFFFAOYSA-N
XLogP2.39
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(3-hydroxypropyl)-2-methoxy-N-propan-2-ylbenzamide
CID 115369231
2,5-dihydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 107722686
5-bromo-N-(3-bromopropyl)-2-methyl-N-propan-2-ylbenzamide
CID 80661582
5-bromo-N-(2-hydroxyethyl)-2-iodo-N-propan-2-ylbenzamide
CID 43573631
5-chloro-2-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 43573260
2-hydroxy-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylbenzamide
CID 43573156
2-bromo-4-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 61038650
2-bromo-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 61038774
N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide
CID 63390870
5-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-hydroxybenzamide
CID 103280942
4-bromo-N-(3-bromopropyl)-2-methyl-N-propan-2-ylbenzamide
CID 80661501
4-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 107332877

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
The IUPAC name of 5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide (CID 107729713) is 5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide is CC(C)N(CCCO)C(=O)c1cc(Br)ccc1O.
What is the InChIKey of 5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
The InChIKey is UGRWTRYNXNUSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9(2)15(6-3-7-16)13(18)11-8-10(14)4-5-12(11)17/h4-5,8-9,16-17H,3,6-7H2,1-2H3.
What are the key properties of 5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide has a molecular weight of 316.19 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 107729713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).