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

C13H18N2O3 — CID 62087219

IUPACN-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(CCN)NC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C13H18N2O3/c1-9(5-6-14)15-13(16)10-3-2-4-11-12(10)18-8-7-17-11/h2-4,9H,5-8,14H2,1H3,(H,15,16)
InChIKeyFGEHPQNXTVMVFX-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.92
Rot. Bonds4

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

N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 62087219) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID62087219
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(CCN)NC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C13H18N2O3/c1-9(5-6-14)15-13(16)10-3-2-4-11-12(10)18-8-7-17-11/h2-4,9H,5-8,14H2,1H3,(H,15,16)
InChIKeyFGEHPQNXTVMVFX-UHFFFAOYSA-N
XLogP0.92
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-(1-amino-4-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106356919
N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 113273573
N-[(2R)-1-amino-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 95339712
(2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid
CID 54991570
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666688
(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
2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid
CID 43614580
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 115701654

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 62087219) is N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CC(CCN)NC(=O)c1cccc2c1OCCO2.
What is the InChIKey of N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is FGEHPQNXTVMVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(5-6-14)15-13(16)10-3-2-4-11-12(10)18-8-7-17-11/h2-4,9H,5-8,14H2,1H3,(H,15,16).
What are the key properties of N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 250.30 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 62087219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).