N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C13H16BrNO3 — CID 114313445

IUPACN-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(CBr)CNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16BrNO3/c1-9(7-14)8-15-13(16)10-2-3-11-12(6-10)18-5-4-17-11/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyIAWZNSFQSPQFMF-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.22
Rot. Bonds4

About N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 114313445) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID114313445
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC NameN-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(CBr)CNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16BrNO3/c1-9(7-14)8-15-13(16)10-2-3-11-12(6-10)18-5-4-17-11/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyIAWZNSFQSPQFMF-UHFFFAOYSA-N
XLogP2.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 120651895
N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 63254083
N-[2-[di(propan-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39466436
N-(3-bromo-2-methylpropyl)-3,4-dichlorobenzamide
CID 114313406
6-bromo-N-(3-bromo-2-methylpropyl)naphthalene-2-carboxamide
CID 113292807
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043993
N-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106116188
(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989
N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 65110138
3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid
CID 66165831
N-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106356245
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate
CID 103957842

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 114313445) is N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(CBr)CNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is IAWZNSFQSPQFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-9(7-14)8-15-13(16)10-2-3-11-12(6-10)18-5-4-17-11/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 314.18 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 114313445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).