N-(4-chloro-2-ethylbutyl)-2,3-dihydroxybenzamide

C13H18ClNO3 — CID 114345290

IUPACN-(4-chloro-2-ethylbutyl)-2,3-dihydroxybenzamide
SMILESCCC(CCCl)CNC(=O)c1cccc(O)c1O
InChIInChI=1S/C13H18ClNO3/c1-2-9(6-7-14)8-15-13(18)10-4-3-5-11(16)12(10)17/h3-5,9,16-17H,2,6-8H2,1H3,(H,15,18)
InChIKeyGOPPXXAHMHNBQG-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.48
Rot. Bonds6

About N-(4-chloro-2-ethylbutyl)-2,3-dihydroxybenzamide

N-(4-chloro-2-ethylbutyl)-2,3-dihydroxybenzamide (PubChem CID 114345290) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is N-(4-chloro-2-ethylbutyl)-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-ethylbutyl)-2,3-dihydroxybenzamide
PubChem CID114345290
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC NameN-(4-chloro-2-ethylbutyl)-2,3-dihydroxybenzamide
SMILESCCC(CCCl)CNC(=O)c1cccc(O)c1O
InChIInChI=1S/C13H18ClNO3/c1-2-9(6-7-14)8-15-13(18)10-4-3-5-11(16)12(10)17/h3-5,9,16-17H,2,6-8H2,1H3,(H,15,18)
InChIKeyGOPPXXAHMHNBQG-UHFFFAOYSA-N
XLogP2.48
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-ethylbutyl)-2-methylbenzamide
CID 114306329
2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide
CID 107983971
N-[2-(2-chloroethyl)pentyl]-3-hydroxy-2-methylbenzamide
CID 106117621
N-(4-chloro-2-ethylbutyl)-2-ethoxybenzamide
CID 114306598
2,4-dichloro-N-(4-chloro-2-ethylbutyl)benzamide
CID 113273748
N-(2-ethylbutyl)-2-hydroxybenzamide
CID 115613562
N-(2-ethylhexyl)-2-hydroxybenzamide
CID 66524068
N-(4-amino-2-ethylbutyl)-3-hydroxy-2-methylbenzamide
CID 82830395
N-(4-chloro-2-ethylbutyl)-3,5-dihydroxybenzamide
CID 107706016
4-chloro-N-(4-chloro-2-ethylbutyl)benzamide
CID 114306518
2,3-dihydroxy-N-(2-hydroxypropyl)benzamide
CID 114344897
N-[2-(2-chloroethyl)pentyl]-2-ethylbenzamide
CID 106117548

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-ethylbutyl)-2,3-dihydroxybenzamide?
The IUPAC name of N-(4-chloro-2-ethylbutyl)-2,3-dihydroxybenzamide (CID 114345290) is N-(4-chloro-2-ethylbutyl)-2,3-dihydroxybenzamide.
What is the SMILES notation for N-(4-chloro-2-ethylbutyl)-2,3-dihydroxybenzamide?
The canonical SMILES for N-(4-chloro-2-ethylbutyl)-2,3-dihydroxybenzamide is CCC(CCCl)CNC(=O)c1cccc(O)c1O.
What is the InChIKey of N-(4-chloro-2-ethylbutyl)-2,3-dihydroxybenzamide?
The InChIKey is GOPPXXAHMHNBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-2-9(6-7-14)8-15-13(18)10-4-3-5-11(16)12(10)17/h3-5,9,16-17H,2,6-8H2,1H3,(H,15,18).
What are the key properties of N-(4-chloro-2-ethylbutyl)-2,3-dihydroxybenzamide?
N-(4-chloro-2-ethylbutyl)-2,3-dihydroxybenzamide has a molecular weight of 271.74 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-ethylbutyl)-2,3-dihydroxybenzamide is sourced from PubChem (CID 114345290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).