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

C13H19NO3 — CID 65072257

IUPAC3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(C)c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H19NO3/c1-9(13(16)17)8-14(3)10(2)11-4-6-12(15)7-5-11/h4-7,9-10,15H,8H2,1-3H3,(H,16,17)
InChIKeyJRBJZUPRYZKBIW-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.11
Rot. Bonds5

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

3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid (PubChem CID 65072257) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
PubChem CID65072257
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(C)c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H19NO3/c1-9(13(16)17)8-14(3)10(2)11-4-6-12(15)7-5-11/h4-7,9-10,15H,8H2,1-3H3,(H,16,17)
InChIKeyJRBJZUPRYZKBIW-UHFFFAOYSA-N
XLogP2.11
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65071757
2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid
CID 65071606
3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid
CID 65066943
3-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]-2-methylpropanoic acid
CID 65067286
2-methyl-3-[methyl(1-naphthalen-2-ylethyl)amino]propanoic acid
CID 65072356
3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 110838634
4-[1-(dimethylamino)ethyl]phenol
CID 3029886
3-[1-(furan-2-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 65067582
(2R)-2-(dimethylamino)-2-(4-hydroxyphenyl)acetic acid
CID 93297353
3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65067189
2-[[(1R)-1-(4-hydroxyphenyl)ethyl]-methylamino]ethyl N,N-dimethylcarbamate
CID 57026280
3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid
CID 65060726

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid (CID 65072257) is 3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(C)c1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid?
The InChIKey is JRBJZUPRYZKBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(13(16)17)8-14(3)10(2)11-4-6-12(15)7-5-11/h4-7,9-10,15H,8H2,1-3H3,(H,16,17).
What are the key properties of 3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid?
3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65072257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).