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

C14H21NO4 — CID 7372981

IUPAC(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1cccc2c1OCCO2
InChIInChI=1S/C14H21NO4/c1-10(2)15-8-11(16)9-19-13-5-3-4-12-14(13)18-7-6-17-12/h3-5,10-11,15-16H,6-9H2,1-2H3/t11-/m0/s1
InChIKeyNLUUGSAKIXOSLG-NSHDSACASA-N
MW267.32 g/mol
LogP1.20
Rot. Bonds6

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

(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol (PubChem CID 7372981) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol
PubChem CID7372981
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1cccc2c1OCCO2
InChIInChI=1S/C14H21NO4/c1-10(2)15-8-11(16)9-19-13-5-3-4-12-14(13)18-7-6-17-12/h3-5,10-11,15-16H,6-9H2,1-2H3/t11-/m0/s1
InChIKeyNLUUGSAKIXOSLG-NSHDSACASA-N
XLogP1.20
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol with MolForge

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Related Compounds

[(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 7372980
8-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,4-dihydro-2H-chromene-3,4-diol
CID 10447333
(2R)-1-(1H-inden-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 656619
1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(1H-indol-4-yloxy)propan-2-ol
CID 166212862
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
1-(2,3-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13055703
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203
sodium;hydride;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 173252787
1-(propan-2-ylamino)-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 11242136
(2S)-1-(3H-inden-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 76955833
1-(8,9-dihydro-7H-benzo[7]annulen-1-yloxy)-3-(propan-2-ylamino)propan-2-ol;ethane
CID 142138420
1-(2-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13208810

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol (CID 7372981) is (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol is CC(C)NC[C@H](O)COc1cccc2c1OCCO2.
What is the InChIKey of (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is NLUUGSAKIXOSLG-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO4/c1-10(2)15-8-11(16)9-19-13-5-3-4-12-14(13)18-7-6-17-12/h3-5,10-11,15-16H,6-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol?
(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 267.32 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 7372981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).