N-(1-bromo-2-phenylpropan-2-yl)-2,4-dimethylbenzamide

C18H20BrNO — CID 105060041

IUPACN-(1-bromo-2-phenylpropan-2-yl)-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(C)(CBr)c2ccccc2)c(C)c1
InChIInChI=1S/C18H20BrNO/c1-13-9-10-16(14(2)11-13)17(21)20-18(3,12-19)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,20,21)
InChIKeyBPDSDIQAGQVZDK-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.34
Rot. Bonds4

About N-(1-bromo-2-phenylpropan-2-yl)-2,4-dimethylbenzamide

N-(1-bromo-2-phenylpropan-2-yl)-2,4-dimethylbenzamide (PubChem CID 105060041) 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)-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-bromo-2-phenylpropan-2-yl)-2,4-dimethylbenzamide
PubChem CID105060041
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC NameN-(1-bromo-2-phenylpropan-2-yl)-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(C)(CBr)c2ccccc2)c(C)c1
InChIInChI=1S/C18H20BrNO/c1-13-9-10-16(14(2)11-13)17(21)20-18(3,12-19)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,20,21)
InChIKeyBPDSDIQAGQVZDK-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'}

Analyze N-(1-bromo-2-phenylpropan-2-yl)-2,4-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-bromo-2-phenylpropan-2-yl)-2-chloro-4-methylbenzamide
CID 106864081
N-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide
CID 114307956
N-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide
CID 105059975
4-bromo-N-(1-bromo-2-phenylpropan-2-yl)-2-fluorobenzamide
CID 105060193
N-(4-hydroxy-2-methylbutan-2-yl)-2,4-dimethylbenzamide
CID 115869801
2-[(2,4-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79793464
N-(1-bromo-2-phenylpropan-2-yl)-4-chloro-3-fluorobenzamide
CID 107994349
N-(1-amino-2-phenylpropan-2-yl)-4-methylbenzamide
CID 105060436
N-(1-hydroxy-2-phenylpropan-2-yl)-2,3-dimethylbenzamide
CID 105058775
2-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide
CID 107984063
5-amino-N-(1-hydroxy-2-phenylpropan-2-yl)-2-methylbenzamide
CID 105057681
2,4-dimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78785997

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-phenylpropan-2-yl)-2,4-dimethylbenzamide?
The IUPAC name of N-(1-bromo-2-phenylpropan-2-yl)-2,4-dimethylbenzamide (CID 105060041) is N-(1-bromo-2-phenylpropan-2-yl)-2,4-dimethylbenzamide.
What is the SMILES notation for N-(1-bromo-2-phenylpropan-2-yl)-2,4-dimethylbenzamide?
The canonical SMILES for N-(1-bromo-2-phenylpropan-2-yl)-2,4-dimethylbenzamide is Cc1ccc(C(=O)NC(C)(CBr)c2ccccc2)c(C)c1.
What is the InChIKey of N-(1-bromo-2-phenylpropan-2-yl)-2,4-dimethylbenzamide?
The InChIKey is BPDSDIQAGQVZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-13-9-10-16(14(2)11-13)17(21)20-18(3,12-19)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,20,21).
What are the key properties of N-(1-bromo-2-phenylpropan-2-yl)-2,4-dimethylbenzamide?
N-(1-bromo-2-phenylpropan-2-yl)-2,4-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)-2,4-dimethylbenzamide is sourced from PubChem (CID 105060041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).