N-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide

C13H18ClNO2 — CID 82831055

IUPACN-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)NCC(C)CCCl
InChIInChI=1S/C13H18ClNO2/c1-9(6-7-14)8-15-13(17)11-4-3-5-12(16)10(11)2/h3-5,9,16H,6-8H2,1-2H3,(H,15,17)
InChIKeyNSMXWKOPTKTEFY-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.70
Rot. Bonds5

About N-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide

N-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide (PubChem CID 82831055) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is N-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide
PubChem CID82831055
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC NameN-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)NCC(C)CCCl
InChIInChI=1S/C13H18ClNO2/c1-9(6-7-14)8-15-13(17)11-4-3-5-12(16)10(11)2/h3-5,9,16H,6-8H2,1-2H3,(H,15,17)
InChIKeyNSMXWKOPTKTEFY-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoic acid
CID 82826570
N-[2-(2-chloroethyl)pentyl]-3-hydroxy-2-methylbenzamide
CID 106117621
2-chloro-N-(4-chloro-2-methylbutyl)benzamide
CID 114306157
N-(4-chloro-2-methylbutyl)-2-fluoro-6-hydroxybenzamide
CID 107016840
2-bromo-N-(4-chloro-2-methylbutyl)benzamide
CID 114305988
N-(4-chloro-2-methylbutyl)-2,5-dihydroxybenzamide
CID 107725987
N-(4-chloro-2-methylbutyl)-5-fluoro-2-hydroxybenzamide
CID 115299603
N-(4-amino-2-methylbutyl)-2,3-dimethylbenzamide
CID 66092297
3-amino-N-(4-hydroxy-2-methylbutyl)-2-methylbenzamide
CID 66091959
2-chloro-N-(4-chloro-2-methylbutyl)-6-fluorobenzamide
CID 114306163
N-(4-amino-2-ethylbutyl)-3-hydroxy-2-methylbenzamide
CID 82830395
N-(4-bromo-2-methylbutyl)-2-hydroxybenzamide
CID 114316832

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide?
The IUPAC name of N-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide (CID 82831055) is N-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide?
The canonical SMILES for N-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide is Cc1c(O)cccc1C(=O)NCC(C)CCCl.
What is the InChIKey of N-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide?
The InChIKey is NSMXWKOPTKTEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(6-7-14)8-15-13(17)11-4-3-5-12(16)10(11)2/h3-5,9,16H,6-8H2,1-2H3,(H,15,17).
What are the key properties of N-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide?
N-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide has a molecular weight of 255.74 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 82831055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).