2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide

C14H20BrNO3 — CID 100681249

IUPAC2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide
SMILESCc1ccc(Br)c(C(=O)N(C)CC(C)(CO)CO)c1
InChIInChI=1S/C14H20BrNO3/c1-10-4-5-12(15)11(6-10)13(19)16(3)7-14(2,8-17)9-18/h4-6,17-18H,7-9H2,1-3H3
InChIKeyMQLKAVPRSPWADZ-UHFFFAOYSA-N
MW330.22 g/mol
LogP1.82
Rot. Bonds5

About 2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide

2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide (PubChem CID 100681249) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide
PubChem CID100681249
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide
SMILESCc1ccc(Br)c(C(=O)N(C)CC(C)(CO)CO)c1
InChIInChI=1S/C14H20BrNO3/c1-10-4-5-12(15)11(6-10)13(19)16(3)7-14(2,8-17)9-18/h4-6,17-18H,7-9H2,1-3H3
InChIKeyMQLKAVPRSPWADZ-UHFFFAOYSA-N
XLogP1.82
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N,5-dimethyl-N-(2-methylprop-2-enyl)benzamide
CID 115968411
2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide
CID 81117833
2-bromo-N,5-dimethyl-N-(2-methylpropyl)benzamide
CID 80980455
2-bromo-N,5-dimethyl-N-pentan-3-ylbenzamide
CID 80979017
2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide
CID 80977004
2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide
CID 81109663
2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide
CID 80992265
2-bromo-N-[(3-bromocyclobutyl)methyl]-N,5-dimethylbenzamide
CID 81117729
2-bromo-N,5-dimethyl-N-pent-4-enylbenzamide
CID 115702280
N-(3-amino-4-methylpentyl)-2-bromo-N,5-dimethylbenzamide
CID 115317454
2-bromo-1-(2-bromo-5-methylphenyl)ethanone
CID 81117333
N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 75392281

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide?
The IUPAC name of 2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide (CID 100681249) is 2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide.
What is the SMILES notation for 2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide?
The canonical SMILES for 2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide is Cc1ccc(Br)c(C(=O)N(C)CC(C)(CO)CO)c1.
What is the InChIKey of 2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide?
The InChIKey is MQLKAVPRSPWADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-10-4-5-12(15)11(6-10)13(19)16(3)7-14(2,8-17)9-18/h4-6,17-18H,7-9H2,1-3H3.
What are the key properties of 2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide?
2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide has a molecular weight of 330.22 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide is sourced from PubChem (CID 100681249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).