2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid

C12H17NO3 — CID 78946999

IUPAC2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid
SMILESCc1ccc([C@H](C)N)c(OC(C)C(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-7-4-5-10(8(2)13)11(6-7)16-9(3)12(14)15/h4-6,8-9H,13H2,1-3H3,(H,14,15)/t8-,9?/m0/s1
InChIKeyIZRMVIFCDLULHR-IENPIDJESA-N
MW223.27 g/mol
LogP1.87
Rot. Bonds4

About 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid

2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid (PubChem CID 78946999) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid
PubChem CID78946999
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid
SMILESCc1ccc([C@H](C)N)c(OC(C)C(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-7-4-5-10(8(2)13)11(6-7)16-9(3)12(14)15/h4-6,8-9H,13H2,1-3H3,(H,14,15)/t8-,9?/m0/s1
InChIKeyIZRMVIFCDLULHR-IENPIDJESA-N
XLogP1.87
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 78947051
2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]acetamide
CID 78946963
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]butanamide
CID 78947140
2-[2-(1-aminoethyl)-5-methylphenoxy]butanamide
CID 63640445
2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 47095241
2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-(3-methoxypropyl)propanamide
CID 78946961
(1S)-1-(4-methyl-2-pentan-2-yloxyphenyl)ethanamine
CID 107891054
1-(2-methoxy-4-methylphenyl)ethanamine;hydrochloride
CID 127021057
ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate
CID 78936226
3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N,N-dimethylpropanamide
CID 55246301
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-carbamoylacetamide
CID 63650860
2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-(2-methylpropyl)acetamide
CID 78947098

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid?
The IUPAC name of 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid (CID 78946999) is 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid?
The canonical SMILES for 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid is Cc1ccc([C@H](C)N)c(OC(C)C(=O)O)c1.
What is the InChIKey of 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid?
The InChIKey is IZRMVIFCDLULHR-IENPIDJESA-N. The full InChI is InChI=1S/C12H17NO3/c1-7-4-5-10(8(2)13)11(6-7)16-9(3)12(14)15/h4-6,8-9H,13H2,1-3H3,(H,14,15)/t8-,9?/m0/s1.
What are the key properties of 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid?
2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid is sourced from PubChem (CID 78946999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).