[3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C14H17NO4 — CID 116922745

IUPAC[3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCc1cc2c(cc1C(=O)C1(CN)COC1)OCCO2
InChIInChI=1S/C14H17NO4/c1-9-4-11-12(19-3-2-18-11)5-10(9)13(16)14(6-15)7-17-8-14/h4-5H,2-3,6-8,15H2,1H3
InChIKeyZGOQHFGZEQRGFX-UHFFFAOYSA-N
MW263.29 g/mol
LogP0.92
Rot. Bonds3

About [3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone

[3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 116922745) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is [3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID116922745
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name[3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCc1cc2c(cc1C(=O)C1(CN)COC1)OCCO2
InChIInChI=1S/C14H17NO4/c1-9-4-11-12(19-3-2-18-11)5-10(9)13(16)14(6-15)7-17-8-14/h4-5H,2-3,6-8,15H2,1H3
InChIKeyZGOQHFGZEQRGFX-UHFFFAOYSA-N
XLogP0.92
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone with MolForge

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Related Compounds

[3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone
CID 116922646
[3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetan-3-yl]methanamine
CID 116829634
[4-(aminomethyl)oxan-4-yl]-(4-methoxy-2,5-dimethylphenyl)methanone
CID 116603132
N'-hydroxy-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboximidamide
CID 82492461
3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
CID 82498713
[1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine
CID 82493830
7-methyl-N,N-dipropyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763715
(4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116917377
[3-(aminomethyl)oxetan-3-yl]-naphthalen-2-ylmethanone
CID 116922801
[3-(aminomethyl)oxetan-3-yl]-naphthalen-1-ylmethanone
CID 116922800
[4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102756941
3-(aminomethyl)-N-methyl-N-(3-methylphenyl)oxetane-3-carboxamide
CID 115185610

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 116922745) is [3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone is Cc1cc2c(cc1C(=O)C1(CN)COC1)OCCO2.
What is the InChIKey of [3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is ZGOQHFGZEQRGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9-4-11-12(19-3-2-18-11)5-10(9)13(16)14(6-15)7-17-8-14/h4-5H,2-3,6-8,15H2,1H3.
What are the key properties of [3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 263.29 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 116922745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).