4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide

C17H17BrClNO — CID 105059860

IUPAC4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide
SMILESCc1cc(C(=O)NC(C)(CCl)c2ccccc2)ccc1Br
InChIInChI=1S/C17H17BrClNO/c1-12-10-13(8-9-15(12)18)16(21)20-17(2,11-19)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyCAWPRHQEJBSQNU-UHFFFAOYSA-N
MW366.69 g/mol
LogP4.64
Rot. Bonds4

About 4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide

4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide (PubChem CID 105059860) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is 4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide
PubChem CID105059860
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC Name4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide
SMILESCc1cc(C(=O)NC(C)(CCl)c2ccccc2)ccc1Br
InChIInChI=1S/C17H17BrClNO/c1-12-10-13(8-9-15(12)18)16(21)20-17(2,11-19)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyCAWPRHQEJBSQNU-UHFFFAOYSA-N
XLogP4.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.69
LogP ≤ 54.64
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

2-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide
CID 107984063
3-bromo-4-chloro-N-(1-hydroxy-2-phenylpropan-2-yl)benzamide
CID 107989693
N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide
CID 105059815
2-bromo-N-(1-chloro-2-phenylpropan-2-yl)furan-3-carboxamide
CID 106856236
N-(1-amino-2-phenylpropan-2-yl)-4-fluoro-3-methylbenzamide
CID 105060363
4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-2-hydroxybenzamide
CID 105059796
N-(1-chloro-2-phenylpropan-2-yl)-5-fluoro-2-methylbenzamide
CID 105059795
2-chloro-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide
CID 105059808
3-fluoro-N-(1-hydroxy-2-phenylpropan-2-yl)-4-methylbenzamide
CID 105058932
N-(1-chloro-2-phenylpropan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 105059726
N-(1-chloro-2-phenylpropan-2-yl)-2,6-difluorobenzamide
CID 105059916
N-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide
CID 105059975

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide?
The IUPAC name of 4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide (CID 105059860) is 4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide?
The canonical SMILES for 4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide is Cc1cc(C(=O)NC(C)(CCl)c2ccccc2)ccc1Br.
What is the InChIKey of 4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide?
The InChIKey is CAWPRHQEJBSQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO/c1-12-10-13(8-9-15(12)18)16(21)20-17(2,11-19)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide?
4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide has a molecular weight of 366.69 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide is sourced from PubChem (CID 105059860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).