1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol

C14H21NO4 — CID 60970196

IUPAC1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol
SMILESCOCCCCNCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO4/c1-17-7-3-2-6-15-9-12(16)11-4-5-13-14(8-11)19-10-18-13/h4-5,8,12,15-16H,2-3,6-7,9-10H2,1H3
InChIKeyYFMKSAIVLCLCTR-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.46
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol

1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol (PubChem CID 60970196) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol
PubChem CID60970196
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol
SMILESCOCCCCNCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO4/c1-17-7-3-2-6-15-9-12(16)11-4-5-13-14(8-11)19-10-18-13/h4-5,8,12,15-16H,2-3,6-7,9-10H2,1H3
InChIKeyYFMKSAIVLCLCTR-UHFFFAOYSA-N
XLogP1.46
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.46
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-[3-(diethylamino)propylamino]ethanol
CID 60898747
2-(4-methoxybutylamino)-1-naphthalen-2-ylethanol
CID 60969599
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
2-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethoxy]acetamide
CID 106237685
3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea
CID 83113305
1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol
CID 63727696
1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
CID 106325129
1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol
CID 115627491
1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol
CID 60903864
2-(3-methoxypropylamino)-1-naphthalen-2-ylethanol
CID 60900061

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol (CID 60970196) is 1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol is COCCCCNCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol?
The InChIKey is YFMKSAIVLCLCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-17-7-3-2-6-15-9-12(16)11-4-5-13-14(8-11)19-10-18-13/h4-5,8,12,15-16H,2-3,6-7,9-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol?
1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol has a molecular weight of 267.32 g/mol, XLogP of 1.46, 8 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-(4-methoxybutylamino)ethanol is sourced from PubChem (CID 60970196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).