N-(1-bromo-2-methylpropan-2-yl)-3-chloro-N,2-dimethylbenzamide

C13H17BrClNO — CID 107100236

IUPACN-(1-bromo-2-methylpropan-2-yl)-3-chloro-N,2-dimethylbenzamide
SMILESCc1c(Cl)cccc1C(=O)N(C)C(C)(C)CBr
InChIInChI=1S/C13H17BrClNO/c1-9-10(6-5-7-11(9)15)12(17)16(4)13(2,3)8-14/h5-7H,8H2,1-4H3
InChIKeyZUHAINJYFCBFAY-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.89
Rot. Bonds3

About N-(1-bromo-2-methylpropan-2-yl)-3-chloro-N,2-dimethylbenzamide

N-(1-bromo-2-methylpropan-2-yl)-3-chloro-N,2-dimethylbenzamide (PubChem CID 107100236) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-3-chloro-N,2-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-3-chloro-N,2-dimethylbenzamide
PubChem CID107100236
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-3-chloro-N,2-dimethylbenzamide
SMILESCc1c(Cl)cccc1C(=O)N(C)C(C)(C)CBr
InChIInChI=1S/C13H17BrClNO/c1-9-10(6-5-7-11(9)15)12(17)16(4)13(2,3)8-14/h5-7H,8H2,1-4H3
InChIKeyZUHAINJYFCBFAY-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-N,2-dimethylbenzamide
CID 113475336
3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzamide
CID 107097824
N-(2-bromoethyl)-3-chloro-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107492398
2,4-dibromo-N-(1-bromo-2-methylpropan-2-yl)-N-methylbenzamide
CID 107941385
N-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide
CID 107100035
N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide
CID 113476671
2-(N-(3-chloro-2-methylbenzoyl)anilino)acetic acid
CID 107095859
N-tert-butyl-3-chloro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 100692604
N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide
CID 107233695
3-chloro-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzamide
CID 107097730
3-chloro-N,2-dimethyl-N-(1-methylpiperidin-4-yl)benzamide
CID 110463788
N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide
CID 107096857

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-3-chloro-N,2-dimethylbenzamide?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-3-chloro-N,2-dimethylbenzamide (CID 107100236) is N-(1-bromo-2-methylpropan-2-yl)-3-chloro-N,2-dimethylbenzamide.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-3-chloro-N,2-dimethylbenzamide?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-3-chloro-N,2-dimethylbenzamide is Cc1c(Cl)cccc1C(=O)N(C)C(C)(C)CBr.
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-3-chloro-N,2-dimethylbenzamide?
The InChIKey is ZUHAINJYFCBFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-9-10(6-5-7-11(9)15)12(17)16(4)13(2,3)8-14/h5-7H,8H2,1-4H3.
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-3-chloro-N,2-dimethylbenzamide?
N-(1-bromo-2-methylpropan-2-yl)-3-chloro-N,2-dimethylbenzamide has a molecular weight of 318.64 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylpropan-2-yl)-3-chloro-N,2-dimethylbenzamide is sourced from PubChem (CID 107100236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).