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

C13H18N2O3 — CID 62092392

IUPACN-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(CCN)NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C13H18N2O3/c1-9(6-7-14)15-13(16)12-8-17-10-4-2-3-5-11(10)18-12/h2-5,9,12H,6-8,14H2,1H3,(H,15,16)
InChIKeyNHSCEZDEYIUZPA-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.68
Rot. Bonds4

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

N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 62092392) 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-3-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID62092392
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(CCN)NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C13H18N2O3/c1-9(6-7-14)15-13(16)12-8-17-10-4-2-3-5-11(10)18-12/h2-5,9,12H,6-8,14H2,1H3,(H,15,16)
InChIKeyNHSCEZDEYIUZPA-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83180654
N-(1-aminopentan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65190921
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
(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9120157
N-(2-amino-1-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119616056
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-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 62092392) is N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(CCN)NC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is NHSCEZDEYIUZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(6-7-14)15-13(16)12-8-17-10-4-2-3-5-11(10)18-12/h2-5,9,12H,6-8,14H2,1H3,(H,15,16).
What are the key properties of N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 250.30 g/mol, XLogP of 0.68, 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-3-carboxamide is sourced from PubChem (CID 62092392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).