3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid

C14H21NO3 — CID 65071757

IUPAC3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(C(C)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-10(14(16)17)9-15(3)11(2)12-5-7-13(18-4)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,16,17)
InChIKeyVRCNDEYOGJPJEQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.41
Rot. Bonds6

About 3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid

3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid (PubChem CID 65071757) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
PubChem CID65071757
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(C(C)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-10(14(16)17)9-15(3)11(2)12-5-7-13(18-4)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,16,17)
InChIKeyVRCNDEYOGJPJEQ-UHFFFAOYSA-N
XLogP2.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid
CID 65066943
3-[2-(4-methoxyphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228886
2-methyl-3-[methyl(1-naphthalen-2-ylethyl)amino]propanoic acid
CID 65072356
3-[1-(4-methoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 66195659
2,2-diethoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]-N-methylethanamine
CID 165107263
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
2-[[(1R)-1-(4-methoxyphenyl)ethyl]-methylamino]acetaldehyde
CID 165107258
4-(4-methoxy-N-methylanilino)-2-methylbutanoic acid
CID 115220604
3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000754
3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 110838634
3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122008787
3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82328647

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid (CID 65071757) is 3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid is COc1ccc(C(C)N(C)CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid?
The InChIKey is VRCNDEYOGJPJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(14(16)17)9-15(3)11(2)12-5-7-13(18-4)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,16,17).
What are the key properties of 3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid?
3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65071757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).