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

Name: (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₇NO₃ — CID 29187822

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 CID	29187822
Molecular Formula	C₁₂H₁₇NO₃
Molecular Weight	223.27 g/mol
Exact Mass	223.12
IUPAC Name	(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
SMILES	C[C@H](O)CNCc1ccc2c(c1)OCCO2
InChI	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
InChIKey	ZTZZBXSLWULHKB-VIFPVBQESA-N
XLogP	0.93
TPSA	50.72 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	16
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	223.27
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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).

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Sources

PubChem CID 29187822 — identifiers, structure, computed properties (public domain)

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