2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid

C15H21NO5 — CID 64661992

IUPAC2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
SMILESCCC(N)Cc1cc2c(cc1OC(CC)C(=O)O)OCO2
InChIInChI=1S/C15H21NO5/c1-3-10(16)5-9-6-13-14(20-8-19-13)7-12(9)21-11(4-2)15(17)18/h6-7,10-11H,3-5,8,16H2,1-2H3,(H,17,18)
InChIKeyDQUMIYGHOUIZKJ-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.94
Rot. Bonds7

About 2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid

2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid (PubChem CID 64661992) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid.

Molecular Properties

Compound Name2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
PubChem CID64661992
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
SMILESCCC(N)Cc1cc2c(cc1OC(CC)C(=O)O)OCO2
InChIInChI=1S/C15H21NO5/c1-3-10(16)5-9-6-13-14(20-8-19-13)7-12(9)21-11(4-2)15(17)18/h6-7,10-11H,3-5,8,16H2,1-2H3,(H,17,18)
InChIKeyDQUMIYGHOUIZKJ-UHFFFAOYSA-N
XLogP1.94
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-aminobutyl)phenoxy]butanoic acid
CID 64661989
2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
CID 77055260
ethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate
CID 64668917
2-(1,3-benzodioxol-4-yloxy)butanoic acid
CID 151190632
2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid
CID 64662793
2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
CID 83049346
2-(1,3-benzodioxol-5-yloxy)butanamide
CID 62901253
(2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid
CID 66510751
ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]butanoate
CID 64663407
2-[2-(2-aminobutyl)-4-bromophenoxy]butanamide
CID 62900256
2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117381037
2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
CID 83048752

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid?
The IUPAC name of 2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid (CID 64661992) is 2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid.
What is the SMILES notation for 2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid?
The canonical SMILES for 2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid is CCC(N)Cc1cc2c(cc1OC(CC)C(=O)O)OCO2.
What is the InChIKey of 2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid?
The InChIKey is DQUMIYGHOUIZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-3-10(16)5-9-6-13-14(20-8-19-13)7-12(9)21-11(4-2)15(17)18/h6-7,10-11H,3-5,8,16H2,1-2H3,(H,17,18).
What are the key properties of 2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid?
2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid is sourced from PubChem (CID 64661992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).