N-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide

C15H22BrNO2 — CID 114178025

IUPACN-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)NC(CCBr)C(C)(C)C
InChIInChI=1S/C15H22BrNO2/c1-10-11(6-5-7-12(10)18)14(19)17-13(8-9-16)15(2,3)4/h5-7,13,18H,8-9H2,1-4H3,(H,17,19)
InChIKeyZZIVRULMLAIRBG-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.63
Rot. Bonds4

About N-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide

N-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide (PubChem CID 114178025) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide
PubChem CID114178025
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC NameN-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)NC(CCBr)C(C)(C)C
InChIInChI=1S/C15H22BrNO2/c1-10-11(6-5-7-12(10)18)14(19)17-13(8-9-16)15(2,3)4/h5-7,13,18H,8-9H2,1-4H3,(H,17,19)
InChIKeyZZIVRULMLAIRBG-UHFFFAOYSA-N
XLogP3.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-4,4-dimethylpentan-3-yl)-2-hydroxybenzamide
CID 106356170
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methoxybenzamide
CID 106356172
N-(1-bromo-4,4-dimethylpentan-3-yl)-4-chloro-2-hydroxybenzamide
CID 114177999
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-hydroxy-5-methoxybenzamide
CID 106356090
3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide
CID 107859822
3-hydroxy-2-methyl-N-(3-methylbutan-2-yl)benzamide
CID 82786626
N-(1-amino-4,4-dimethylpentan-3-yl)-2-hydroxy-3-methylbenzamide
CID 106357259
3-hydroxy-N-(4-hydroxybutan-2-yl)-2-methylbenzamide
CID 82839881
3-hydroxy-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 82829211
3-hydroxy-N-(5-hydroxypentan-2-yl)-2-methylbenzamide
CID 82829372
N-(3-bromopropyl)-3-hydroxy-2-methylbenzamide
CID 82830177
N-(1-bromo-4,4-dimethylpentan-3-yl)naphthalene-2-carboxamide
CID 106356124

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide?
The IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide (CID 114178025) is N-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide?
The canonical SMILES for N-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide is Cc1c(O)cccc1C(=O)NC(CCBr)C(C)(C)C.
What is the InChIKey of N-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide?
The InChIKey is ZZIVRULMLAIRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-10-11(6-5-7-12(10)18)14(19)17-13(8-9-16)15(2,3)4/h5-7,13,18H,8-9H2,1-4H3,(H,17,19).
What are the key properties of N-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide?
N-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide has a molecular weight of 328.25 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 114178025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).