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

C13H18ClNO3 — CID 106354678

IUPACN-(1-chloro-4-methylpentan-3-yl)-2,4-dihydroxybenzamide
SMILESCC(C)C(CCCl)NC(=O)c1ccc(O)cc1O
InChIInChI=1S/C13H18ClNO3/c1-8(2)11(5-6-14)15-13(18)10-4-3-9(16)7-12(10)17/h3-4,7-8,11,16-17H,5-6H2,1-2H3,(H,15,18)
InChIKeyCDBKRMNXKWEGEI-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.48
Rot. Bonds5

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

N-(1-chloro-4-methylpentan-3-yl)-2,4-dihydroxybenzamide (PubChem CID 106354678) 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)-2,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-2,4-dihydroxybenzamide
PubChem CID106354678
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-2,4-dihydroxybenzamide
SMILESCC(C)C(CCCl)NC(=O)c1ccc(O)cc1O
InChIInChI=1S/C13H18ClNO3/c1-8(2)11(5-6-14)15-13(18)10-4-3-9(16)7-12(10)17/h3-4,7-8,11,16-17H,5-6H2,1-2H3,(H,15,18)
InChIKeyCDBKRMNXKWEGEI-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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-chloro-4-methylpentan-3-yl)-2-hydroxy-5-methylbenzamide
CID 114177673
N-(1-chloro-4-methylpentan-3-yl)-2,4-dimethylbenzamide
CID 114177660
N-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide
CID 106354787
N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide
CID 106354668
2,5-dibromo-N-(1-chloro-4-methylpentan-3-yl)benzamide
CID 106354942
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid
CID 30117592
2,5-dichloro-N-(1-chloro-4-methylpentan-3-yl)thiophene-3-carboxamide
CID 106354736
N-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide
CID 114177723
N-(1-chloro-4-methylpentan-3-yl)-3,4-dimethylbenzamide
CID 114177722
3-chloro-N-(1-chloro-4-methylpentan-3-yl)-2-fluorobenzamide
CID 106354949
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 93054963
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 61174647

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-2,4-dihydroxybenzamide?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-2,4-dihydroxybenzamide (CID 106354678) is N-(1-chloro-4-methylpentan-3-yl)-2,4-dihydroxybenzamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-2,4-dihydroxybenzamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-2,4-dihydroxybenzamide is CC(C)C(CCCl)NC(=O)c1ccc(O)cc1O.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-2,4-dihydroxybenzamide?
The InChIKey is CDBKRMNXKWEGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-8(2)11(5-6-14)15-13(18)10-4-3-9(16)7-12(10)17/h3-4,7-8,11,16-17H,5-6H2,1-2H3,(H,15,18).
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-2,4-dihydroxybenzamide?
N-(1-chloro-4-methylpentan-3-yl)-2,4-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)-2,4-dihydroxybenzamide is sourced from PubChem (CID 106354678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).