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

C12H17NO3 — CID 93187642

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol
SMILESC[C@@H](CO)NCc1cccc2c1OCCO2
InChIInChI=1S/C12H17NO3/c1-9(8-14)13-7-10-3-2-4-11-12(10)16-6-5-15-11/h2-4,9,13-14H,5-8H2,1H3/t9-/m0/s1
InChIKeyQNLZJMQANSYWQU-VIFPVBQESA-N
MW223.27 g/mol
LogP0.93
Rot. Bonds4

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

(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol (PubChem CID 93187642) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol
PubChem CID93187642
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol
SMILESC[C@@H](CO)NCc1cccc2c1OCCO2
InChIInChI=1S/C12H17NO3/c1-9(8-14)13-7-10-3-2-4-11-12(10)16-6-5-15-11/h2-4,9,13-14H,5-8H2,1H3/t9-/m0/s1
InChIKeyQNLZJMQANSYWQU-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

(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
(2S)-2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propane-1,2-diamine
CID 104867725
3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide
CID 115677046
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-ethylpentan-2-amine
CID 63843116
2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutane-1,2-diamine
CID 114176310
3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol
CID 111449228
methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate
CID 43723549
(1R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81348346
(1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81347629
2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
CID 79254249
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanamide
CID 115595938
methyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate
CID 43583941

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol (CID 93187642) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol is C[C@@H](CO)NCc1cccc2c1OCCO2.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol?
The InChIKey is QNLZJMQANSYWQU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(8-14)13-7-10-3-2-4-11-12(10)16-6-5-15-11/h2-4,9,13-14H,5-8H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-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)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol is sourced from PubChem (CID 93187642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).