4-(methylamino)-2-(3-methylphenoxy)butanoic acid

C12H17NO3 — CID 112517898

IUPAC4-(methylamino)-2-(3-methylphenoxy)butanoic acid
SMILESCNCCC(Oc1cccc(C)c1)C(=O)O
InChIInChI=1S/C12H17NO3/c1-9-4-3-5-10(8-9)16-11(12(14)15)6-7-13-2/h3-5,8,11,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyOMXVPRYDEQJJNB-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.44
Rot. Bonds6

About 4-(methylamino)-2-(3-methylphenoxy)butanoic acid

4-(methylamino)-2-(3-methylphenoxy)butanoic acid (PubChem CID 112517898) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-(methylamino)-2-(3-methylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-(methylamino)-2-(3-methylphenoxy)butanoic acid
PubChem CID112517898
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-(methylamino)-2-(3-methylphenoxy)butanoic acid
SMILESCNCCC(Oc1cccc(C)c1)C(=O)O
InChIInChI=1S/C12H17NO3/c1-9-4-3-5-10(8-9)16-11(12(14)15)6-7-13-2/h3-5,8,11,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyOMXVPRYDEQJJNB-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid
CID 112518212
4-(methylamino)-2-naphthalen-2-yloxybutanoic acid
CID 112519133
(2S)-2-(3-methylphenoxy)butanedioic acid
CID 141249826
2-(3-methylphenoxy)butanoic acid
CID 4778922
5-amino-2-(3-methylphenoxy)pentanoic acid
CID 112514325
2-(4-chlorophenoxy)-4-(methylamino)butanoic acid
CID 112518417
2-(2,3-dihydro-1H-inden-5-yloxy)-4-(methylamino)butanoic acid
CID 112518654
(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid
CID 100535647
(2R)-3-(3,5-dichlorophenyl)-2-(3-methylphenoxy)propanoic acid
CID 100540560
(2R)-3-(5-chloro-2-methylphenyl)-2-(3-methylphenoxy)propanoic acid
CID 100537567
3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid
CID 133245536
(3-methylphenyl) N-[2-(methylamino)ethyl]carbamate
CID 83820443

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-2-(3-methylphenoxy)butanoic acid?
The IUPAC name of 4-(methylamino)-2-(3-methylphenoxy)butanoic acid (CID 112517898) is 4-(methylamino)-2-(3-methylphenoxy)butanoic acid.
What is the SMILES notation for 4-(methylamino)-2-(3-methylphenoxy)butanoic acid?
The canonical SMILES for 4-(methylamino)-2-(3-methylphenoxy)butanoic acid is CNCCC(Oc1cccc(C)c1)C(=O)O.
What is the InChIKey of 4-(methylamino)-2-(3-methylphenoxy)butanoic acid?
The InChIKey is OMXVPRYDEQJJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9-4-3-5-10(8-9)16-11(12(14)15)6-7-13-2/h3-5,8,11,13H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 4-(methylamino)-2-(3-methylphenoxy)butanoic acid?
4-(methylamino)-2-(3-methylphenoxy)butanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-2-(3-methylphenoxy)butanoic acid is sourced from PubChem (CID 112517898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).