N-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide

C15H22ClNO3 — CID 106355864

IUPACN-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(CCCl)C(C)(C)C)cc1O
InChIInChI=1S/C15H22ClNO3/c1-15(2,3)13(7-8-16)17-14(19)10-5-6-12(20-4)11(18)9-10/h5-6,9,13,18H,7-8H2,1-4H3,(H,17,19)
InChIKeyPVZUILITLKWHFR-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.17
Rot. Bonds5

About N-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide

N-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide (PubChem CID 106355864) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is N-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide
PubChem CID106355864
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC NameN-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(CCCl)C(C)(C)C)cc1O
InChIInChI=1S/C15H22ClNO3/c1-15(2,3)13(7-8-16)17-14(19)10-5-6-12(20-4)11(18)9-10/h5-6,9,13,18H,7-8H2,1-4H3,(H,17,19)
InChIKeyPVZUILITLKWHFR-UHFFFAOYSA-N
XLogP3.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzamide
CID 106355822
N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide
CID 106355861
3-hydroxy-N-(1-hydroxypropan-2-yl)-4-methoxybenzamide
CID 79732831
N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethylbenzamide
CID 106355559
N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethoxybenzamide
CID 106355606
N-hexan-3-yl-3-hydroxy-4-methoxybenzamide
CID 79672456
3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide
CID 106354988
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3-hydroxy-4-methoxybenzamide
CID 115674461
2-[(3-hydroxy-4-methoxybenzoyl)amino]pentanoic acid
CID 79726159
N-(5-chloro-4-methylpentyl)-3-hydroxy-4-methoxybenzamide
CID 114151462
3-hydroxy-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-4-iodobenzamide
CID 104630338
N-(1-chloro-4,4-dimethylpentan-3-yl)-3-(dimethylamino)benzamide
CID 106355828

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide?
The IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide (CID 106355864) is N-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide.
What is the SMILES notation for N-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide?
The canonical SMILES for N-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide is COc1ccc(C(=O)NC(CCCl)C(C)(C)C)cc1O.
What is the InChIKey of N-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide?
The InChIKey is PVZUILITLKWHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-15(2,3)13(7-8-16)17-14(19)10-5-6-12(20-4)11(18)9-10/h5-6,9,13,18H,7-8H2,1-4H3,(H,17,19).
What are the key properties of N-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide?
N-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide has a molecular weight of 299.80 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide is sourced from PubChem (CID 106355864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).