N-(1-hydroxybutan-2-yl)-2-methylbenzamide

C12H17NO2 — CID 4217546

IUPACN-(1-hydroxybutan-2-yl)-2-methylbenzamide
SMILESCCC(CO)NC(=O)c1ccccc1C
InChIInChI=1S/C12H17NO2/c1-3-10(8-14)13-12(15)11-7-5-4-6-9(11)2/h4-7,10,14H,3,8H2,1-2H3,(H,13,15)
InChIKeyLXRWJNWLWDQRPG-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.50
Rot. Bonds4

About N-(1-hydroxybutan-2-yl)-2-methylbenzamide

N-(1-hydroxybutan-2-yl)-2-methylbenzamide (PubChem CID 4217546) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-2-methylbenzamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-2-methylbenzamide
PubChem CID4217546
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC NameN-(1-hydroxybutan-2-yl)-2-methylbenzamide
SMILESCCC(CO)NC(=O)c1ccccc1C
InChIInChI=1S/C12H17NO2/c1-3-10(8-14)13-12(15)11-7-5-4-6-9(11)2/h4-7,10,14H,3,8H2,1-2H3,(H,13,15)
InChIKeyLXRWJNWLWDQRPG-UHFFFAOYSA-N
XLogP1.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-2-methylbenzamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-2-methylbenzamide (CID 4217546) is N-(1-hydroxybutan-2-yl)-2-methylbenzamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-2-methylbenzamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-2-methylbenzamide is CCC(CO)NC(=O)c1ccccc1C.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-2-methylbenzamide?
The InChIKey is LXRWJNWLWDQRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-10(8-14)13-12(15)11-7-5-4-6-9(11)2/h4-7,10,14H,3,8H2,1-2H3,(H,13,15).
What are the key properties of N-(1-hydroxybutan-2-yl)-2-methylbenzamide?
N-(1-hydroxybutan-2-yl)-2-methylbenzamide has a molecular weight of 207.27 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-2-methylbenzamide is sourced from PubChem (CID 4217546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).