N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C14H16BrNO3 — CID 113275942

IUPACN-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC(Br)C1CC1)c1cccc2c1OCCO2
InChIInChI=1S/C14H16BrNO3/c15-11(9-4-5-9)8-16-14(17)10-2-1-3-12-13(10)19-7-6-18-12/h1-3,9,11H,4-8H2,(H,16,17)
InChIKeyWJXBIQGOYIWWRU-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.36
Rot. Bonds4

About N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 113275942) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID113275942
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC NameN-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC(Br)C1CC1)c1cccc2c1OCCO2
InChIInChI=1S/C14H16BrNO3/c15-11(9-4-5-9)8-16-14(17)10-2-1-3-12-13(10)19-7-6-18-12/h1-3,9,11H,4-8H2,(H,16,17)
InChIKeyWJXBIQGOYIWWRU-UHFFFAOYSA-N
XLogP2.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 103512634
N-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 115701654
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666900
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666688
2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid
CID 65218612
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 55100680
N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106117461
N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 67449687
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114298845
2-bromo-N-(2-bromo-2-cyclopropylethyl)-3-methylbenzamide
CID 107983998
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 113275942) is N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCC(Br)C1CC1)c1cccc2c1OCCO2.
What is the InChIKey of N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is WJXBIQGOYIWWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c15-11(9-4-5-9)8-16-14(17)10-2-1-3-12-13(10)19-7-6-18-12/h1-3,9,11H,4-8H2,(H,16,17).
What are the key properties of N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 326.19 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 113275942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).