N-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide

C13H18BrNO3 — CID 113426448

IUPACN-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide
SMILESCOc1cccc(C(=O)N(C)C(C)CBr)c1OC
InChIInChI=1S/C13H18BrNO3/c1-9(8-14)15(2)13(16)10-6-5-7-11(17-3)12(10)18-4/h5-7,9H,8H2,1-4H3
InChIKeyDIRIYQCUCNGRRD-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.56
Rot. Bonds5

About N-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide

N-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide (PubChem CID 113426448) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide
PubChem CID113426448
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC NameN-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide
SMILESCOc1cccc(C(=O)N(C)C(C)CBr)c1OC
InChIInChI=1S/C13H18BrNO3/c1-9(8-14)15(2)13(16)10-6-5-7-11(17-3)12(10)18-4/h5-7,9H,8H2,1-4H3
InChIKeyDIRIYQCUCNGRRD-UHFFFAOYSA-N
XLogP2.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-aminopropan-2-yl)-2,3,4-trimethoxy-N-methylbenzamide
CID 104556591
N-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide
CID 104556144
N-butyl-2,3-dimethoxy-N-methylbenzamide
CID 78796146
N-(1-amino-1-hydroxyiminopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide
CID 76928376
N-(5-bromopentyl)-2,3-dimethoxy-N-methylbenzamide
CID 107206269
2-bromo-N-(1-bromopropan-2-yl)-N,3-dimethylbenzamide
CID 107984024
N-(1-bromopropan-2-yl)-N-methylquinoline-4-carboxamide
CID 104555996
N-(1-bromopropan-2-yl)-N-methylquinoxaline-5-carboxamide
CID 104615787
N-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide
CID 104555963
2-bromo-1-(2-ethoxy-3-methoxyphenyl)propan-1-one
CID 134618688
N-(4-aminophenyl)-2,3-dimethoxy-N-methylbenzamide
CID 28894012
2-methoxy-N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]benzamide
CID 95171532

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide?
The IUPAC name of N-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide (CID 113426448) is N-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide is COc1cccc(C(=O)N(C)C(C)CBr)c1OC.
What is the InChIKey of N-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide?
The InChIKey is DIRIYQCUCNGRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9(8-14)15(2)13(16)10-6-5-7-11(17-3)12(10)18-4/h5-7,9H,8H2,1-4H3.
What are the key properties of N-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide?
N-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide has a molecular weight of 316.20 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 113426448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).