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

C17H17BrClNO — CID 106864081

IUPACN-(1-bromo-2-phenylpropan-2-yl)-2-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)(CBr)c2ccccc2)c(Cl)c1
InChIInChI=1S/C17H17BrClNO/c1-12-8-9-14(15(19)10-12)16(21)20-17(2,11-18)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyTWHSPTODOAJNAY-UHFFFAOYSA-N
MW366.69 g/mol
LogP4.69
Rot. Bonds4

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

N-(1-bromo-2-phenylpropan-2-yl)-2-chloro-4-methylbenzamide (PubChem CID 106864081) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is N-(1-bromo-2-phenylpropan-2-yl)-2-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-(1-bromo-2-phenylpropan-2-yl)-2-chloro-4-methylbenzamide
PubChem CID106864081
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC NameN-(1-bromo-2-phenylpropan-2-yl)-2-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)(CBr)c2ccccc2)c(Cl)c1
InChIInChI=1S/C17H17BrClNO/c1-12-8-9-14(15(19)10-12)16(21)20-17(2,11-18)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyTWHSPTODOAJNAY-UHFFFAOYSA-N
XLogP4.69
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 ≤ 54.69
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)-3,5-dimethylbenzamide
CID 105059975
4-bromo-N-(1-bromo-2-phenylpropan-2-yl)-2-fluorobenzamide
CID 105060193
N-(1-bromo-2-phenylpropan-2-yl)-4-chloro-3-fluorobenzamide
CID 107994349
N-(1-bromo-3-methylpentan-3-yl)-2-chloro-4-methylbenzamide
CID 106169565
2-chloro-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide
CID 106863915
4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-2-hydroxybenzamide
CID 105059796
2-chloro-N,4-dimethylbenzamide;ethane
CID 143942674
N-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide
CID 114307956
2-chloro-N-(2-chloro-1-phenylethyl)-4-methylbenzamide
CID 106863896
2-chloro-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide
CID 105059808
N-(6-bromohexyl)-2-chloro-4-methylbenzamide
CID 107847912

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-phenylpropan-2-yl)-2-chloro-4-methylbenzamide?
The IUPAC name of N-(1-bromo-2-phenylpropan-2-yl)-2-chloro-4-methylbenzamide (CID 106864081) is N-(1-bromo-2-phenylpropan-2-yl)-2-chloro-4-methylbenzamide.
What is the SMILES notation for N-(1-bromo-2-phenylpropan-2-yl)-2-chloro-4-methylbenzamide?
The canonical SMILES for N-(1-bromo-2-phenylpropan-2-yl)-2-chloro-4-methylbenzamide is Cc1ccc(C(=O)NC(C)(CBr)c2ccccc2)c(Cl)c1.
What is the InChIKey of N-(1-bromo-2-phenylpropan-2-yl)-2-chloro-4-methylbenzamide?
The InChIKey is TWHSPTODOAJNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO/c1-12-8-9-14(15(19)10-12)16(21)20-17(2,11-18)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of N-(1-bromo-2-phenylpropan-2-yl)-2-chloro-4-methylbenzamide?
N-(1-bromo-2-phenylpropan-2-yl)-2-chloro-4-methylbenzamide has a molecular weight of 366.69 g/mol, XLogP of 4.69, 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-chloro-4-methylbenzamide is sourced from PubChem (CID 106864081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).