N-(3-hydroxybutan-2-yl)-2-(hydroxymethyl)benzamide

C12H17NO3 — CID 23521831

IUPACN-(3-hydroxybutan-2-yl)-2-(hydroxymethyl)benzamide
SMILESCC(O)C(C)NC(=O)c1ccccc1CO
InChIInChI=1S/C12H17NO3/c1-8(9(2)15)13-12(16)11-6-4-3-5-10(11)7-14/h3-6,8-9,14-15H,7H2,1-2H3,(H,13,16)
InChIKeyGKAFHSQOWBHHQP-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.68
Rot. Bonds4

About N-(3-hydroxybutan-2-yl)-2-(hydroxymethyl)benzamide

N-(3-hydroxybutan-2-yl)-2-(hydroxymethyl)benzamide (PubChem CID 23521831) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is N-(3-hydroxybutan-2-yl)-2-(hydroxymethyl)benzamide.

Molecular Properties

Compound NameN-(3-hydroxybutan-2-yl)-2-(hydroxymethyl)benzamide
PubChem CID23521831
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC NameN-(3-hydroxybutan-2-yl)-2-(hydroxymethyl)benzamide
SMILESCC(O)C(C)NC(=O)c1ccccc1CO
InChIInChI=1S/C12H17NO3/c1-8(9(2)15)13-12(16)11-6-4-3-5-10(11)7-14/h3-6,8-9,14-15H,7H2,1-2H3,(H,13,16)
InChIKeyGKAFHSQOWBHHQP-UHFFFAOYSA-N
XLogP0.68
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutan-2-yl)-2-(hydroxymethyl)benzamide?
The IUPAC name of N-(3-hydroxybutan-2-yl)-2-(hydroxymethyl)benzamide (CID 23521831) is N-(3-hydroxybutan-2-yl)-2-(hydroxymethyl)benzamide.
What is the SMILES notation for N-(3-hydroxybutan-2-yl)-2-(hydroxymethyl)benzamide?
The canonical SMILES for N-(3-hydroxybutan-2-yl)-2-(hydroxymethyl)benzamide is CC(O)C(C)NC(=O)c1ccccc1CO.
What is the InChIKey of N-(3-hydroxybutan-2-yl)-2-(hydroxymethyl)benzamide?
The InChIKey is GKAFHSQOWBHHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(9(2)15)13-12(16)11-6-4-3-5-10(11)7-14/h3-6,8-9,14-15H,7H2,1-2H3,(H,13,16).
What are the key properties of N-(3-hydroxybutan-2-yl)-2-(hydroxymethyl)benzamide?
N-(3-hydroxybutan-2-yl)-2-(hydroxymethyl)benzamide has a molecular weight of 223.27 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutan-2-yl)-2-(hydroxymethyl)benzamide is sourced from PubChem (CID 23521831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).