N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C13H16ClNO3 — CID 83180654

IUPACN-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(CCCl)NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C13H16ClNO3/c1-9(6-7-14)15-13(16)12-8-17-10-4-2-3-5-11(10)18-12/h2-5,9,12H,6-8H2,1H3,(H,15,16)
InChIKeyALNRJDFYWMVCIG-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.96
Rot. Bonds4

About N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 83180654) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID83180654
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC NameN-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(CCCl)NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C13H16ClNO3/c1-9(6-7-14)15-13(16)12-8-17-10-4-2-3-5-11(10)18-12/h2-5,9,12H,6-8H2,1H3,(H,15,16)
InChIKeyALNRJDFYWMVCIG-UHFFFAOYSA-N
XLogP1.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.96
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

(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
N-(4-bromobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83178665
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62092392
N-(4-chloro-2-methylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114306218
N-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 83179536
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057
N-(1-bromo-3-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114316233
N-[1-(4-methoxyphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132652408
N-(1-aminopentan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65190921
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103798757
(3S)-N-(dicyclopropylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30544549

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 83180654) is N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(CCCl)NC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ALNRJDFYWMVCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9(6-7-14)15-13(16)12-8-17-10-4-2-3-5-11(10)18-12/h2-5,9,12H,6-8H2,1H3,(H,15,16).
What are the key properties of N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 269.73 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 83180654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).