2-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl-ethylamino]acetic acid

C21H27NO3 — CID 119135581

IUPAC2-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)Cc1cc(C)c(OCc2ccccc2C)c(C)c1
InChIInChI=1S/C21H27NO3/c1-5-22(13-20(23)24)12-18-10-16(3)21(17(4)11-18)25-14-19-9-7-6-8-15(19)2/h6-11H,5,12-14H2,1-4H3,(H,23,24)
InChIKeyUEMCNSPGRUBRIY-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.10
Rot. Bonds8

About 2-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl-ethylamino]acetic acid

2-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl-ethylamino]acetic acid (PubChem CID 119135581) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl-ethylamino]acetic acid
PubChem CID119135581
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)Cc1cc(C)c(OCc2ccccc2C)c(C)c1
InChIInChI=1S/C21H27NO3/c1-5-22(13-20(23)24)12-18-10-16(3)21(17(4)11-18)25-14-19-9-7-6-8-15(19)2/h6-11H,5,12-14H2,1-4H3,(H,23,24)
InChIKeyUEMCNSPGRUBRIY-UHFFFAOYSA-N
XLogP4.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methylbenzethonium
CID 4135
Methylbenzethonium hydroxide
CID 168497
1-[[2-Methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 49830722
N-benzyl-2-(2,4-dimethylphenoxy)ethanamine oxalate
CID 2923269
N-benzyl-2-(mesityloxy)ethanamine oxalate
CID 2934119
{[2-(3-Benzyl-biphenyl-4-yloxy)-ethyl]-methyl-amino}-acetic acid
CID 44444261
2-[2-(2,4-Diphenylphenoxy)ethyl-methylamino]acetic acid
CID 44444262
{[2-(3-Cyclohexylmethyl-biphenyl-4-yloxy)-ethyl]-methyl-amino}-acetic acid
CID 44444264
1-[[4-[(2-Methylphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 59451739
1-[(2-Methyl-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 59451750
2-[[(2R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-yl]-methylamino]acetic acid
CID 117939786
2-[methyl-[(2R)-1-(4-phenylmethoxyphenyl)propan-2-yl]amino]acetic acid
CID 117939787

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl-ethylamino]acetic acid?
The IUPAC name of 2-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl-ethylamino]acetic acid (CID 119135581) is 2-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl-ethylamino]acetic acid?
The canonical SMILES for 2-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl-ethylamino]acetic acid is CCN(CC(=O)O)Cc1cc(C)c(OCc2ccccc2C)c(C)c1.
What is the InChIKey of 2-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl-ethylamino]acetic acid?
The InChIKey is UEMCNSPGRUBRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-5-22(13-20(23)24)12-18-10-16(3)21(17(4)11-18)25-14-19-9-7-6-8-15(19)2/h6-11H,5,12-14H2,1-4H3,(H,23,24).
What are the key properties of 2-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl-ethylamino]acetic acid?
2-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl-ethylamino]acetic acid has a molecular weight of 341.45 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl-ethylamino]acetic acid is sourced from PubChem (CID 119135581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).