3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide

C14H21NO3 — CID 110016294

IUPAC3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(O)C(C)(C)C)cc1O
InChIInChI=1S/C14H21NO3/c1-9-5-6-10(7-11(9)16)13(18)15-8-12(17)14(2,3)4/h5-7,12,16-17H,8H2,1-4H3,(H,15,18)
InChIKeyNFDDXPNSKJECOI-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.84
Rot. Bonds3

About 3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide

3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide (PubChem CID 110016294) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide
PubChem CID110016294
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(O)C(C)(C)C)cc1O
InChIInChI=1S/C14H21NO3/c1-9-5-6-10(7-11(9)16)13(18)15-8-12(17)14(2,3)4/h5-7,12,16-17H,8H2,1-4H3,(H,15,18)
InChIKeyNFDDXPNSKJECOI-UHFFFAOYSA-N
XLogP1.84
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-N-(2-hydroxy-3-methylbutyl)-4-methylbenzamide
CID 110014999
3-hydroxy-N-(2-hydroxy-4,4-dimethylpentyl)-4-methylbenzamide
CID 103957156
4-hydroxy-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103957412
3-hydroxy-N-(2-hydroxyethyl)-4-methylbenzamide
CID 43416195
N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide
CID 114316818
3-hydroxy-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62664549
N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide
CID 115364936
3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 113358595
3-hydroxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzamide
CID 110014991
N-but-2-ynyl-3-hydroxy-4-methylbenzamide
CID 115993868
3,4-dihydroxy-N-(2-hydroxypropyl)benzamide
CID 103955565
N-(2-cyclopentylethyl)-3-hydroxy-4-methylbenzamide
CID 54932367

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide?
The IUPAC name of 3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide (CID 110016294) is 3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide.
What is the SMILES notation for 3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide?
The canonical SMILES for 3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide is Cc1ccc(C(=O)NCC(O)C(C)(C)C)cc1O.
What is the InChIKey of 3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide?
The InChIKey is NFDDXPNSKJECOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-5-6-10(7-11(9)16)13(18)15-8-12(17)14(2,3)4/h5-7,12,16-17H,8H2,1-4H3,(H,15,18).
What are the key properties of 3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide?
3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide has a molecular weight of 251.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide is sourced from PubChem (CID 110016294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).