2,3-dihydro-1,4-benzodioxin-6-yl-[1-(methylaminomethyl)cyclopropyl]methanone

C14H17NO3 — CID 116921337

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[1-(methylaminomethyl)cyclopropyl]methanone
SMILESCNCC1(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C14H17NO3/c1-15-9-14(4-5-14)13(16)10-2-3-11-12(8-10)18-7-6-17-11/h2-3,8,15H,4-7,9H2,1H3
InChIKeyIZNRJHQQHYJICS-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.64
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(methylaminomethyl)cyclopropyl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[1-(methylaminomethyl)cyclopropyl]methanone (PubChem CID 116921337) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(methylaminomethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-(methylaminomethyl)cyclopropyl]methanone
PubChem CID116921337
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-(methylaminomethyl)cyclopropyl]methanone
SMILESCNCC1(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C14H17NO3/c1-15-9-14(4-5-14)13(16)10-2-3-11-12(8-10)18-7-6-17-11/h2-3,8,15H,4-7,9H2,1H3
InChIKeyIZNRJHQQHYJICS-UHFFFAOYSA-N
XLogP1.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
2,3-dihydro-1,4-benzodioxin-6-yl-(3-propylpiperidin-3-yl)methanone
CID 116569748
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperidin-4-yl)methanone
CID 116567636
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
N-[[(3S)-3-methyloxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 95625325
N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 79037313
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide
CID 82116531
2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone
CID 117370349
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917
2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
CID 4736883

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(methylaminomethyl)cyclopropyl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(methylaminomethyl)cyclopropyl]methanone (CID 116921337) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(methylaminomethyl)cyclopropyl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(methylaminomethyl)cyclopropyl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(methylaminomethyl)cyclopropyl]methanone is CNCC1(C(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(methylaminomethyl)cyclopropyl]methanone?
The InChIKey is IZNRJHQQHYJICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-15-9-14(4-5-14)13(16)10-2-3-11-12(8-10)18-7-6-17-11/h2-3,8,15H,4-7,9H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(methylaminomethyl)cyclopropyl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(methylaminomethyl)cyclopropyl]methanone has a molecular weight of 247.29 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(methylaminomethyl)cyclopropyl]methanone is sourced from PubChem (CID 116921337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).