2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid

C15H23NO3 — CID 117041978

IUPAC2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid
SMILESCOc1cc(C)c(CN(C)C(C)C(=O)O)c(C)c1C
InChIInChI=1S/C15H23NO3/c1-9-7-14(19-6)11(3)10(2)13(9)8-16(5)12(4)15(17)18/h7,12H,8H2,1-6H3,(H,17,18)
InChIKeyCYUUMMRJWHYLCT-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.53
Rot. Bonds5

About 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid

2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid (PubChem CID 117041978) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid
PubChem CID117041978
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid
SMILESCOc1cc(C)c(CN(C)C(C)C(=O)O)c(C)c1C
InChIInChI=1S/C15H23NO3/c1-9-7-14(19-6)11(3)10(2)13(9)8-16(5)12(4)15(17)18/h7,12H,8H2,1-6H3,(H,17,18)
InChIKeyCYUUMMRJWHYLCT-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]acetate
CID 115232995
N-[(4-methoxy-2,3,6-trimethylphenyl)methyl]-N-methylethanamine
CID 115259506
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
1-(4-methoxy-2,3,6-trimethylphenyl)propan-2-ol
CID 117114494
2-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 117041938
2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]prop-2-enoic acid
CID 116866294
N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194169
2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid
CID 122036778
2-(2,4-dimethoxy-3,6-dimethylphenyl)acetic acid
CID 84689068
3-(4-methoxy-2,3,6-trimethylphenyl)-2-methylpropan-1-amine
CID 116924769
2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 105372419
2-[(4-methoxy-2,3,6-trimethylphenyl)methoxy]-N-methylacetohydrazide
CID 116845415

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid (CID 117041978) is 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid is COc1cc(C)c(CN(C)C(C)C(=O)O)c(C)c1C.
What is the InChIKey of 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid?
The InChIKey is CYUUMMRJWHYLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-9-7-14(19-6)11(3)10(2)13(9)8-16(5)12(4)15(17)18/h7,12H,8H2,1-6H3,(H,17,18).
What are the key properties of 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid?
2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 117041978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).