3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol

C15H23NO3 — CID 81414337

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO3/c1-15(2,11-17)10-16-6-5-12-3-4-13-14(9-12)19-8-7-18-13/h3-4,9,16-17H,5-8,10-11H2,1-2H3
InChIKeyCOJIYLCNPWNJTF-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.61
Rot. Bonds6

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol (PubChem CID 81414337) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol
PubChem CID81414337
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO3/c1-15(2,11-17)10-16-6-5-12-3-4-13-14(9-12)19-8-7-18-13/h3-4,9,16-17H,5-8,10-11H2,1-2H3
InChIKeyCOJIYLCNPWNJTF-UHFFFAOYSA-N
XLogP1.61
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81414096
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
CID 60884759
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4,4-dimethylpentan-1-ol
CID 106147353
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513458
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206548
3-[2-(4-chlorophenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414344
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 65309028
methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate
CID 43242662
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-4-ylethanamine
CID 60647897
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine
CID 65308436

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol (CID 81414337) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol?
The InChIKey is COJIYLCNPWNJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-15(2,11-17)10-16-6-5-12-3-4-13-14(9-12)19-8-7-18-13/h3-4,9,16-17H,5-8,10-11H2,1-2H3.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol has a molecular weight of 265.35 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 81414337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).