N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C14H18ClNO3 — CID 113273573

IUPACN-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(CCCCl)NC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C14H18ClNO3/c1-10(4-3-7-15)16-14(17)11-5-2-6-12-13(11)19-9-8-18-12/h2,5-6,10H,3-4,7-9H2,1H3,(H,16,17)
InChIKeySTQUOCAQJYSALI-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.60
Rot. Bonds5

About N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 113273573) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID113273573
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC NameN-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(CCCCl)NC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C14H18ClNO3/c1-10(4-3-7-15)16-14(17)11-5-2-6-12-13(11)19-9-8-18-12/h2,5-6,10H,3-4,7-9H2,1H3,(H,16,17)
InChIKeySTQUOCAQJYSALI-UHFFFAOYSA-N
XLogP2.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.60
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-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62087219
N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63733821
N-[(2S)-1-aminopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 120505422
(2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid
CID 54991570
N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114147402
N-(1-amino-4-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106356919
N-octan-2-yl-1,3-benzodioxole-4-carboxamide
CID 55859305
N-[(2R)-1-amino-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 95339712
(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid
CID 61136399
N-[2-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 103512634
N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106117461
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-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 113273573) is N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CC(CCCCl)NC(=O)c1cccc2c1OCCO2.
What is the InChIKey of N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is STQUOCAQJYSALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-10(4-3-7-15)16-14(17)11-5-2-6-12-13(11)19-9-8-18-12/h2,5-6,10H,3-4,7-9H2,1H3,(H,16,17).
What are the key properties of N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 283.75 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 113273573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).