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

C14H21NO4 — CID 82313558

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol
SMILESCC(NCCCO)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO4/c1-10(15-5-2-6-16)14(17)11-3-4-12-13(9-11)19-8-7-18-12/h3-4,9-10,14-17H,2,5-8H2,1H3
InChIKeySAIHKRHWPMJQHX-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.85
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol (PubChem CID 82313558) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol
PubChem CID82313558
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol
SMILESCC(NCCCO)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO4/c1-10(15-5-2-6-16)14(17)11-3-4-12-13(9-11)19-8-7-18-12/h3-4,9-10,14-17H,2,5-8H2,1H3
InChIKeySAIHKRHWPMJQHX-UHFFFAOYSA-N
XLogP0.85
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol
CID 82313565
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol
CID 106840592
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol
CID 82313568
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586070
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol
CID 122470622
4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol
CID 110183946
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43195767
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol
CID 113422307
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylamino)butan-1-ol
CID 83922120
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-methylbutan-1-ol
CID 66089700
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol (CID 82313558) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol is CC(NCCCO)C(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol?
The InChIKey is SAIHKRHWPMJQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-10(15-5-2-6-16)14(17)11-3-4-12-13(9-11)19-8-7-18-12/h3-4,9-10,14-17H,2,5-8H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol has a molecular weight of 267.32 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol is sourced from PubChem (CID 82313558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).