2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid

C12H17NO3 — CID 78996826

IUPAC2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccccc1[C@@H](C)N)C(=O)O
InChIInChI=1S/C12H17NO3/c1-3-10(12(14)15)16-11-7-5-4-6-9(11)8(2)13/h4-8,10H,3,13H2,1-2H3,(H,14,15)/t8-,10?/m1/s1
InChIKeyDWQJXLCSHYBASH-HNHGDDPOSA-N
MW223.27 g/mol
LogP1.95
Rot. Bonds5

About 2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid

2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid (PubChem CID 78996826) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid
PubChem CID78996826
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccccc1[C@@H](C)N)C(=O)O
InChIInChI=1S/C12H17NO3/c1-3-10(12(14)15)16-11-7-5-4-6-9(11)8(2)13/h4-8,10H,3,13H2,1-2H3,(H,14,15)/t8-,10?/m1/s1
InChIKeyDWQJXLCSHYBASH-HNHGDDPOSA-N
XLogP1.95
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(1R)-1-aminoethyl]phenoxy]-N-pentan-3-ylpropanamide
CID 63366990
2-[2-(1-hydroxypropyl)phenoxy]pentanoic acid
CID 83041368
2-[2-(2-aminobutyl)phenoxy]butanoic acid
CID 64661989
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
2-(2-bromophenoxy)butanoic acid
CID 18786119
methyl 2-[2-[(1R)-1-aminoethyl]phenoxy]propanoate
CID 63367072
2-[2-[1-(methylamino)ethyl]phenoxy]butanamide
CID 55131608
(2R)-3-(4-ethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 100530432
2-[2-(1-aminoethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 60879566
2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid
CID 102947307
2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid
CID 64661973
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]butanamide
CID 78947140

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid?
The IUPAC name of 2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid (CID 78996826) is 2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid is CCC(Oc1ccccc1[C@@H](C)N)C(=O)O.
What is the InChIKey of 2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid?
The InChIKey is DWQJXLCSHYBASH-HNHGDDPOSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-10(12(14)15)16-11-7-5-4-6-9(11)8(2)13/h4-8,10H,3,13H2,1-2H3,(H,14,15)/t8-,10?/m1/s1.
What are the key properties of 2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid?
2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid is sourced from PubChem (CID 78996826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).