N-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide

C18H20BrNO — CID 105059975

IUPACN-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(C)(CBr)c2ccccc2)c1
InChIInChI=1S/C18H20BrNO/c1-13-9-14(2)11-15(10-13)17(21)20-18(3,12-19)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3,(H,20,21)
InChIKeyQBMPEGZSKFUSPW-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.34
Rot. Bonds4

About N-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide

N-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide (PubChem CID 105059975) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is N-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide
PubChem CID105059975
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC NameN-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(C)(CBr)c2ccccc2)c1
InChIInChI=1S/C18H20BrNO/c1-13-9-14(2)11-15(10-13)17(21)20-18(3,12-19)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3,(H,20,21)
InChIKeyQBMPEGZSKFUSPW-UHFFFAOYSA-N
XLogP4.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-2-phenylpropan-2-yl)-2,4-dimethylbenzamide
CID 105060041
N-(1-bromo-2-phenylpropan-2-yl)-2-chloro-4-methylbenzamide
CID 106864081
N-(1-bromo-2-phenylpropan-2-yl)-4-chloro-3-fluorobenzamide
CID 107994349
3,5-diamino-N-(1-hydroxy-2-phenylpropan-2-yl)benzamide
CID 105057637
N-(2-hydroxy-2-phenylpropyl)-3,5-dimethylbenzamide
CID 111334967
N-(1-amino-2-phenylpropan-2-yl)-4-methylbenzamide
CID 105060436
4-bromo-N-(1-bromo-2-phenylpropan-2-yl)-2-fluorobenzamide
CID 105060193
3-amino-5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)benzamide
CID 105057674
4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide
CID 105059860
N-(4-methyl-2-phenylpentan-2-yl)benzamide
CID 91484527
N-(1-bromo-2-phenylpropan-2-yl)cycloheptanecarboxamide
CID 105060197
N-(1-bromo-2-phenylpropan-2-yl)-2-methylcyclopropane-1-carboxamide
CID 105059964

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide?
The IUPAC name of N-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide (CID 105059975) is N-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide.
What is the SMILES notation for N-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide?
The canonical SMILES for N-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(C)(CBr)c2ccccc2)c1.
What is the InChIKey of N-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide?
The InChIKey is QBMPEGZSKFUSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-13-9-14(2)11-15(10-13)17(21)20-18(3,12-19)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3,(H,20,21).
What are the key properties of N-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide?
N-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide has a molecular weight of 346.27 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide is sourced from PubChem (CID 105059975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).