3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol

C12H17NO3 — CID 64813643

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
SMILESCNC(CCO)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17NO3/c1-13-10(4-5-14)9-2-3-11-12(8-9)16-7-6-15-11/h2-3,8,10,13-14H,4-7H2,1H3
InChIKeyFWPYWYVTGRCYQQ-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.10
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol (PubChem CID 64813643) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
PubChem CID64813643
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
SMILESCNC(CCO)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17NO3/c1-13-10(4-5-14)9-2-3-11-12(8-9)16-7-6-15-11/h2-3,8,10,13-14H,4-7H2,1H3
InChIKeyFWPYWYVTGRCYQQ-UHFFFAOYSA-N
XLogP1.10
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol
CID 97031545
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-N-methylpropan-1-amine
CID 55115956
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoro-N-methylpentan-1-amine
CID 105023810
3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol
CID 66137331
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpent-4-en-1-amine
CID 104987213
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol
CID 107772503

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol (CID 64813643) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol is CNC(CCO)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol?
The InChIKey is FWPYWYVTGRCYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-13-10(4-5-14)9-2-3-11-12(8-9)16-7-6-15-11/h2-3,8,10,13-14H,4-7H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol has a molecular weight of 223.27 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol is sourced from PubChem (CID 64813643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).