1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol

C16H26N2O3 — CID 60898747

IUPAC1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol
SMILESCCN(CC)CCCNCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H26N2O3/c1-3-18(4-2)9-5-8-17-11-14(19)13-6-7-15-16(10-13)21-12-20-15/h6-7,10,14,17,19H,3-5,8-9,11-12H2,1-2H3
InChIKeyWRDWMLRUADZVCD-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.77
Rot. Bonds9

About 1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol

1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol (PubChem CID 60898747) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol
PubChem CID60898747
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol
SMILESCCN(CC)CCCNCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H26N2O3/c1-3-18(4-2)9-5-8-17-11-14(19)13-6-7-15-16(10-13)21-12-20-15/h6-7,10,14,17,19H,3-5,8-9,11-12H2,1-2H3
InChIKeyWRDWMLRUADZVCD-UHFFFAOYSA-N
XLogP1.77
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol
CID 107851558
1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol
CID 60970196
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol
CID 13284319
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea
CID 83113305
1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol
CID 60903864
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
2-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethoxy]acetamide
CID 106237685
1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
CID 106325129
1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid
CID 82313552
3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol
CID 10692937

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol (CID 60898747) is 1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol is CCN(CC)CCCNCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol?
The InChIKey is WRDWMLRUADZVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-3-18(4-2)9-5-8-17-11-14(19)13-6-7-15-16(10-13)21-12-20-15/h6-7,10,14,17,19H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol?
1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol has a molecular weight of 294.40 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol is sourced from PubChem (CID 60898747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).