2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide

C13H18ClNO2 — CID 106509851

IUPAC2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide
SMILESCCC(CCO)NC(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-3-10(6-7-16)15-13(17)11-5-4-9(2)8-12(11)14/h4-5,8,10,16H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyKBGKAMXIIOGBDZ-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.54
Rot. Bonds5

About 2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide

2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide (PubChem CID 106509851) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide
PubChem CID106509851
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide
SMILESCCC(CCO)NC(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-3-10(6-7-16)15-13(17)11-5-4-9(2)8-12(11)14/h4-5,8,10,16H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyKBGKAMXIIOGBDZ-UHFFFAOYSA-N
XLogP2.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-hydroxypentan-3-yl)-2-methoxy-5-methylbenzamide
CID 115767323
2,4-dichloro-N-pentan-3-ylbenzamide
CID 884996
2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide
CID 106863994
2-chloro-N-[2-(2-hydroxyethyl)pentyl]-4-methylbenzamide
CID 106509848
2-chloro-N-(1-chloro-3-methoxypropan-2-yl)-4-methylbenzamide
CID 106183345
4-amino-2-chloro-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 93081059
(2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 107144325
2-(2-chloro-5-methylphenoxy)-N-(1-hydroxypentan-3-yl)acetamide
CID 115767371
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide
CID 106861270
2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide
CID 106863924
2,4-difluoro-N-(1-hydroxypentan-3-yl)-5-methylbenzamide
CID 109478990
(2R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-methylbutanoic acid
CID 106860616

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide?
The IUPAC name of 2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide (CID 106509851) is 2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide is CCC(CCO)NC(=O)c1ccc(C)cc1Cl.
What is the InChIKey of 2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide?
The InChIKey is KBGKAMXIIOGBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-10(6-7-16)15-13(17)11-5-4-9(2)8-12(11)14/h4-5,8,10,16H,3,6-7H2,1-2H3,(H,15,17).
What are the key properties of 2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide?
2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide has a molecular weight of 255.74 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide is sourced from PubChem (CID 106509851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).