N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide

C13H18BrNO2 — CID 107673135

IUPACN-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide
SMILESCc1cc(C(=O)NCC(C)(C)CBr)ccc1O
InChIInChI=1S/C13H18BrNO2/c1-9-6-10(4-5-11(9)16)12(17)15-8-13(2,3)7-14/h4-6,16H,7-8H2,1-3H3,(H,15,17)
InChIKeyNFSCMBIWBUFRFO-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.85
Rot. Bonds4

About N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide

N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide (PubChem CID 107673135) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide.

Molecular Properties

Compound NameN-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide
PubChem CID107673135
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide
SMILESCc1cc(C(=O)NCC(C)(C)CBr)ccc1O
InChIInChI=1S/C13H18BrNO2/c1-9-6-10(4-5-11(9)16)12(17)15-8-13(2,3)7-14/h4-6,16H,7-8H2,1-3H3,(H,15,17)
InChIKeyNFSCMBIWBUFRFO-UHFFFAOYSA-N
XLogP2.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.85
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-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide
CID 115364936
N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide
CID 115364776
N-(3-bromo-2,2-dimethylpropyl)-3,5-dimethylbenzamide
CID 115364940
N-(3-bromo-2,2-dimethylpropyl)-4-chloro-3-fluorobenzamide
CID 107994092
N-(4-bromo-2,2-dimethylbutyl)-4-chloro-3-methylbenzamide
CID 114149501
4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide
CID 114149394
N-(3-amino-2,2-dimethylpropyl)-3,4-dimethylbenzamide
CID 115365610
N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide
CID 107729054
N-(3-bromo-2,2-dimethylpropyl)-2,4-dihydroxybenzamide
CID 107726081
N-(2-bromopropyl)-4-hydroxy-3-methylbenzamide
CID 107673076
4-hydroxy-3-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 103951655
N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide
CID 114149388

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide?
The IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide (CID 107673135) is N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide.
What is the SMILES notation for N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide?
The canonical SMILES for N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide is Cc1cc(C(=O)NCC(C)(C)CBr)ccc1O.
What is the InChIKey of N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide?
The InChIKey is NFSCMBIWBUFRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9-6-10(4-5-11(9)16)12(17)15-8-13(2,3)7-14/h4-6,16H,7-8H2,1-3H3,(H,15,17).
What are the key properties of N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide?
N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide has a molecular weight of 300.20 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide is sourced from PubChem (CID 107673135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).