N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide

C13H18ClNO3 — CID 106354668

IUPACN-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide
SMILESCC(C)C(CCCl)NC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H18ClNO3/c1-8(2)10(5-6-14)15-13(18)9-3-4-11(16)12(17)7-9/h3-4,7-8,10,16-17H,5-6H2,1-2H3,(H,15,18)
InChIKeySUEJEJLKXZKYOF-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.48
Rot. Bonds5

About N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide

N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide (PubChem CID 106354668) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide
PubChem CID106354668
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide
SMILESCC(C)C(CCCl)NC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H18ClNO3/c1-8(2)10(5-6-14)15-13(18)9-3-4-11(16)12(17)7-9/h3-4,7-8,10,16-17H,5-6H2,1-2H3,(H,15,18)
InChIKeySUEJEJLKXZKYOF-UHFFFAOYSA-N
XLogP2.48
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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-(1-chloro-4-methylpentan-3-yl)-3,4-dimethylbenzamide
CID 114177722
N-(1-chloro-4-methylpentan-3-yl)-2-hydroxy-5-methylbenzamide
CID 114177673
3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide
CID 106354755
N-(1-chloro-4-methylpentan-3-yl)quinoxaline-6-carboxamide
CID 106354926
N-(1-chloro-4-methylpentan-3-yl)-4-ethylbenzamide
CID 114177682
3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide
CID 106354988
N-(1-chloro-4-methylpentan-3-yl)-2,4-dihydroxybenzamide
CID 106354678
N-(1-chloro-4-methylpentan-2-yl)-3,4-dihydroxybenzamide
CID 107729002
3-chloro-N-(1-chloro-4-methylpentan-3-yl)-5-methylbenzamide
CID 106355004
N-(1-chloro-4-methylpentan-3-yl)-2,4-dimethylbenzamide
CID 114177660
N-(1-chloro-4-methylpentan-3-yl)pyridazine-4-carboxamide
CID 106354809
N-(1-chloro-4-methylpentan-3-yl)-5-iodothiophene-3-carboxamide
CID 106354884

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide (CID 106354668) is N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide is CC(C)C(CCCl)NC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide?
The InChIKey is SUEJEJLKXZKYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-8(2)10(5-6-14)15-13(18)9-3-4-11(16)12(17)7-9/h3-4,7-8,10,16-17H,5-6H2,1-2H3,(H,15,18).
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide?
N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide has a molecular weight of 271.74 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide is sourced from PubChem (CID 106354668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).