1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine

C12H18N2O2 — CID 83960709

IUPAC1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine
SMILESCC(N)CNCC1COc2ccccc2O1
InChIInChI=1S/C12H18N2O2/c1-9(13)6-14-7-10-8-15-11-4-2-3-5-12(11)16-10/h2-5,9-10,14H,6-8,13H2,1H3
InChIKeyGSMQNZDTGWXJCS-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.76
Rot. Bonds4

About 1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine

1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine (PubChem CID 83960709) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine
PubChem CID83960709
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine
SMILESCC(N)CNCC1COc2ccccc2O1
InChIInChI=1S/C12H18N2O2/c1-9(13)6-14-7-10-8-15-11-4-2-3-5-12(11)16-10/h2-5,9-10,14H,6-8,13H2,1H3
InChIKeyGSMQNZDTGWXJCS-UHFFFAOYSA-N
XLogP0.76
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953
ethane;(3S)-3-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 91396275
(1R)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylethanamine
CID 155091223
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine
CID 89344288
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-(2-methylpropyl)acetamide
CID 29140761
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine
CID 125480047
1-cyclohexyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)ethanamine
CID 43769170

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine?
The IUPAC name of 1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine (CID 83960709) is 1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine.
What is the SMILES notation for 1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine?
The canonical SMILES for 1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine is CC(N)CNCC1COc2ccccc2O1.
What is the InChIKey of 1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine?
The InChIKey is GSMQNZDTGWXJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9(13)6-14-7-10-8-15-11-4-2-3-5-12(11)16-10/h2-5,9-10,14H,6-8,13H2,1H3.
What are the key properties of 1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine?
1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine has a molecular weight of 222.29 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine is sourced from PubChem (CID 83960709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).