(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol

C12H17NO3 — CID 29187822

IUPAC(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
SMILESC[C@H](O)CNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17NO3/c1-9(14)7-13-8-10-2-3-11-12(6-10)16-5-4-15-11/h2-3,6,9,13-14H,4-5,7-8H2,1H3/t9-/m0/s1
InChIKeyZTZZBXSLWULHKB-VIFPVBQESA-N
MW223.27 g/mol
LogP0.93
Rot. Bonds4

About (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol

(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol (PubChem CID 29187822) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
PubChem CID29187822
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
SMILESC[C@H](O)CNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17NO3/c1-9(14)7-13-8-10-2-3-11-12(6-10)16-5-4-15-11/h2-3,6,9,13-14H,4-5,7-8H2,1H3/t9-/m0/s1
InChIKeyZTZZBXSLWULHKB-VIFPVBQESA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethylamino]propan-2-ol
CID 17056661
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
CID 60884759
1-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913044
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol
CID 103731620
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylpentan-3-ol
CID 111468038
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2-methylpropan-1-ol
CID 65034213
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441139
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylpropan-1-amine
CID 43182085
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123003
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol?
The IUPAC name of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol (CID 29187822) is (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol is C[C@H](O)CNCc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol?
The InChIKey is ZTZZBXSLWULHKB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(14)7-13-8-10-2-3-11-12(6-10)16-5-4-15-11/h2-3,6,9,13-14H,4-5,7-8H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol?
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol has a molecular weight of 223.27 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol is sourced from PubChem (CID 29187822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).