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

C13H18N2O3 — CID 116944912

IUPAC[3-(aminomethyl)oxetan-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESNCC1(C(N)c2ccc3c(c2)OCCO3)COC1
InChIInChI=1S/C13H18N2O3/c14-6-13(7-16-8-13)12(15)9-1-2-10-11(5-9)18-4-3-17-10/h1-2,5,12H,3-4,6-8,14-15H2
InChIKeyVZFZWVVBKGVNRU-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.43
Rot. Bonds3

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

[3-(aminomethyl)oxetan-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (PubChem CID 116944912) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [3-(aminomethyl)oxetan-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.

Molecular Properties

Compound Name[3-(aminomethyl)oxetan-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
PubChem CID116944912
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[3-(aminomethyl)oxetan-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESNCC1(C(N)c2ccc3c(c2)OCCO3)COC1
InChIInChI=1S/C13H18N2O3/c14-6-13(7-16-8-13)12(15)9-1-2-10-11(5-9)18-4-3-17-10/h1-2,5,12H,3-4,6-8,14-15H2
InChIKeyVZFZWVVBKGVNRU-UHFFFAOYSA-N
XLogP0.43
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 103716034
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine;hydrochloride
CID 171226605
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethanamine
CID 25273117
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile
CID 28700828
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine
CID 171226610
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride
CID 171207035
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 43144969
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
2,3-dihydro-1,4-benzodioxin-6-yl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 43119103
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1,3-diamine
CID 83922116

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)oxetan-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The IUPAC name of [3-(aminomethyl)oxetan-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (CID 116944912) is [3-(aminomethyl)oxetan-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.
What is the SMILES notation for [3-(aminomethyl)oxetan-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The canonical SMILES for [3-(aminomethyl)oxetan-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is NCC1(C(N)c2ccc3c(c2)OCCO3)COC1.
What is the InChIKey of [3-(aminomethyl)oxetan-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The InChIKey is VZFZWVVBKGVNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-6-13(7-16-8-13)12(15)9-1-2-10-11(5-9)18-4-3-17-10/h1-2,5,12H,3-4,6-8,14-15H2.
What are the key properties of [3-(aminomethyl)oxetan-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
[3-(aminomethyl)oxetan-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine has a molecular weight of 250.30 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)oxetan-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is sourced from PubChem (CID 116944912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).