2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid

C12H17NO3 — CID 10236117

IUPAC2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid
SMILESCN[C@@H](C)Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C12H17NO3/c1-9(13-2)7-10-3-5-11(6-4-10)16-8-12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyLIWJLSOAZNFDGY-VIFPVBQESA-N
MW223.27 g/mol
LogP1.30
Rot. Bonds6

About 2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid

2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid (PubChem CID 10236117) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid
PubChem CID10236117
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid
SMILESCN[C@@H](C)Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C12H17NO3/c1-9(13-2)7-10-3-5-11(6-4-10)16-8-12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyLIWJLSOAZNFDGY-VIFPVBQESA-N
XLogP1.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(methylamino)propyl]phenoxy]acetamide
CID 115494731
ethyl 2-[4-[2-(methylamino)propyl]phenoxy]acetate
CID 113322952
N-methyl-1-[4-(2-methylidenebutoxy)phenyl]propan-2-amine
CID 115494827
N-butyl-2-[4-[2-(methylamino)propyl]phenoxy]acetamide
CID 115494718
2-[4-(2-ethylbutyl)phenoxy]acetic acid
CID 70838941
2-[4-[2-(methylamino)ethyl]phenoxy]acetic acid
CID 22961946
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
2-methyl-1-[4-[2-(methylamino)propyl]phenoxy]propan-2-ol
CID 115494621
2-[4-(2-amino-3-hydroxypropyl)phenoxy]acetic acid
CID 170892009
2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid
CID 170184313
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
CID 54024250
2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid
CID 63745547

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid (CID 10236117) is 2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid is CN[C@@H](C)Cc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid?
The InChIKey is LIWJLSOAZNFDGY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(13-2)7-10-3-5-11(6-4-10)16-8-12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid?
2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid has a molecular weight of 223.27 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid is sourced from PubChem (CID 10236117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).