1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol

C16H19NO4 — CID 111468654

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol
SMILESCC(O)(CNCc1cccc2c1OCCO2)c1ccco1
InChIInChI=1S/C16H19NO4/c1-16(18,14-6-3-7-20-14)11-17-10-12-4-2-5-13-15(12)21-9-8-19-13/h2-7,17-18H,8-11H2,1H3
InChIKeyCXLYRKMJAPCDLM-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.05
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol

1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol (PubChem CID 111468654) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol
PubChem CID111468654
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol
SMILESCC(O)(CNCc1cccc2c1OCCO2)c1ccco1
InChIInChI=1S/C16H19NO4/c1-16(18,14-6-3-7-20-14)11-17-10-12-4-2-5-13-15(12)21-9-8-19-13/h2-7,17-18H,8-11H2,1H3
InChIKeyCXLYRKMJAPCDLM-UHFFFAOYSA-N
XLogP2.05
TPSA63.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3-dichlorophenyl)methylamino]-2-(furan-2-yl)propan-2-ol
CID 111468634
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169590
5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol
CID 111467932
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 79552048
2-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-ethylbutan-1-ol
CID 103845516
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637
1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol
CID 103838999
4-bromo-2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]phenol
CID 111468701
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81412255
4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol
CID 115603263

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol (CID 111468654) is 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol is CC(O)(CNCc1cccc2c1OCCO2)c1ccco1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol?
The InChIKey is CXLYRKMJAPCDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(18,14-6-3-7-20-14)11-17-10-12-4-2-5-13-15(12)21-9-8-19-13/h2-7,17-18H,8-11H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol?
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol has a molecular weight of 289.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol is sourced from PubChem (CID 111468654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).