2-[2-(2-aminobutyl)phenoxy]butanoic acid

C14H21NO3 — CID 64661989

IUPAC2-[2-(2-aminobutyl)phenoxy]butanoic acid
SMILESCCC(N)Cc1ccccc1OC(CC)C(=O)O
InChIInChI=1S/C14H21NO3/c1-3-11(15)9-10-7-5-6-8-13(10)18-12(4-2)14(16)17/h5-8,11-12H,3-4,9,15H2,1-2H3,(H,16,17)
InChIKeySBAFJVBBNCXWCJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.21
Rot. Bonds7

About 2-[2-(2-aminobutyl)phenoxy]butanoic acid

2-[2-(2-aminobutyl)phenoxy]butanoic acid (PubChem CID 64661989) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[2-(2-aminobutyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-(2-aminobutyl)phenoxy]butanoic acid
PubChem CID64661989
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[2-(2-aminobutyl)phenoxy]butanoic acid
SMILESCCC(N)Cc1ccccc1OC(CC)C(=O)O
InChIInChI=1S/C14H21NO3/c1-3-11(15)9-10-7-5-6-8-13(10)18-12(4-2)14(16)17/h5-8,11-12H,3-4,9,15H2,1-2H3,(H,16,17)
InChIKeySBAFJVBBNCXWCJ-UHFFFAOYSA-N
XLogP2.21
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid
CID 78996826
1-(2-phenoxyphenyl)butan-2-amine
CID 63803280
2-[2-(2-aminobutyl)phenoxy]-N-(2-methylpropyl)propanamide
CID 60907094
2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
CID 64661992
3-[2-(2-aminobutyl)phenoxy]propanamide
CID 60907585
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
2-(2-bromophenoxy)butanoic acid
CID 18786119
2-[2-(2-aminobutyl)phenoxy]-N-cyclopropylpropanamide
CID 60907329
methyl 2-[2-(2-aminobutyl)phenoxy]acetate
CID 54930626
2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid
CID 64662793
2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
CID 83049346
2-(2-ethylphenoxy)pentanoic acid
CID 83038631

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminobutyl)phenoxy]butanoic acid?
The IUPAC name of 2-[2-(2-aminobutyl)phenoxy]butanoic acid (CID 64661989) is 2-[2-(2-aminobutyl)phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-(2-aminobutyl)phenoxy]butanoic acid?
The canonical SMILES for 2-[2-(2-aminobutyl)phenoxy]butanoic acid is CCC(N)Cc1ccccc1OC(CC)C(=O)O.
What is the InChIKey of 2-[2-(2-aminobutyl)phenoxy]butanoic acid?
The InChIKey is SBAFJVBBNCXWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-11(15)9-10-7-5-6-8-13(10)18-12(4-2)14(16)17/h5-8,11-12H,3-4,9,15H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(2-aminobutyl)phenoxy]butanoic acid?
2-[2-(2-aminobutyl)phenoxy]butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminobutyl)phenoxy]butanoic acid is sourced from PubChem (CID 64661989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).