N-(1-chloro-4-methylpentan-2-yl)-3,4-dihydroxybenzamide

C13H18ClNO3 — CID 107729002

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

About N-(1-chloro-4-methylpentan-2-yl)-3,4-dihydroxybenzamide

N-(1-chloro-4-methylpentan-2-yl)-3,4-dihydroxybenzamide (PubChem CID 107729002) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)-3,4-dihydroxybenzamide
PubChem CID107729002
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)-3,4-dihydroxybenzamide
SMILESCC(C)CC(CCl)NC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H18ClNO3/c1-8(2)5-10(7-14)15-13(18)9-3-4-11(16)12(17)6-9/h3-4,6,8,10,16-17H,5,7H2,1-2H3,(H,15,18)
InChIKeyUHJQHUHRSWWDRJ-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-2-yl)-3-hydroxy-4-iodobenzamide
CID 114103948
N-(1-chloro-4-methylpentan-2-yl)naphthalene-2-carboxamide
CID 114300984
N-(1-bromo-4-methylpentan-2-yl)-3-chloro-4-hydroxybenzamide
CID 114311603
N-(1-chloro-4-methylpentan-2-yl)-3-fluoro-4-methoxybenzamide
CID 114300958
4-hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-3-methylbenzamide
CID 103957663
N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide
CID 106354668
3,4-dichloro-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61246469
N-(1-chloro-4-methylpentan-2-yl)-3-hydroxypyridine-4-carboxamide
CID 114300849
4-bromo-3-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 81295056
4-amino-3-hydroxy-N-(4-methylpentan-2-yl)benzamide
CID 107074043
N-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide
CID 103956790
2,4-dibromo-N-(1-chloro-4-methylpentan-2-yl)benzamide
CID 107941159

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-3,4-dihydroxybenzamide?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-3,4-dihydroxybenzamide (CID 107729002) is N-(1-chloro-4-methylpentan-2-yl)-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)-3,4-dihydroxybenzamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)-3,4-dihydroxybenzamide is CC(C)CC(CCl)NC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)-3,4-dihydroxybenzamide?
The InChIKey is UHJQHUHRSWWDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-8(2)5-10(7-14)15-13(18)9-3-4-11(16)12(17)6-9/h3-4,6,8,10,16-17H,5,7H2,1-2H3,(H,15,18).
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)-3,4-dihydroxybenzamide?
N-(1-chloro-4-methylpentan-2-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-2-yl)-3,4-dihydroxybenzamide is sourced from PubChem (CID 107729002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).