methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate

C12H17NO3 — CID 114332021

IUPACmethyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNCc1ccccc1O
InChIInChI=1S/C12H17NO3/c1-9(12(15)16-2)7-13-8-10-5-3-4-6-11(10)14/h3-6,9,13-14H,7-8H2,1-2H3
InChIKeyATLHWFHVOZDEBM-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.29
Rot. Bonds5

About methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate

methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate (PubChem CID 114332021) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate
PubChem CID114332021
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNCc1ccccc1O
InChIInChI=1S/C12H17NO3/c1-9(12(15)16-2)7-13-8-10-5-3-4-6-11(10)14/h3-6,9,13-14H,7-8H2,1-2H3
InChIKeyATLHWFHVOZDEBM-UHFFFAOYSA-N
XLogP1.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-3-[(2-methylphenyl)methylamino]propanoate
CID 60649455
methyl (2R)-3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 93035184
methyl 3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 43398429
methyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate
CID 62881824
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
methyl (2S)-2-[(2-hydroxyphenyl)methylamino]propanoate
CID 43723616
methyl 2-methyl-3-(pyridin-2-ylmethylamino)propanoate
CID 43398410
methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate
CID 107231032
methyl 2-methyl-3-(2-phenylpropylamino)propanoate
CID 104591422
methyl 3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate
CID 107230736
methyl 2-acetamido-3-[[2-(methoxymethyl)phenyl]methylamino]propanoate
CID 103240330
methyl 2-[[2-(2-hydroxyphenyl)acetyl]amino]-3-methylbutanoate
CID 78993299

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate (CID 114332021) is methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate is COC(=O)C(C)CNCc1ccccc1O.
What is the InChIKey of methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate?
The InChIKey is ATLHWFHVOZDEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(12(15)16-2)7-13-8-10-5-3-4-6-11(10)14/h3-6,9,13-14H,7-8H2,1-2H3.
What are the key properties of methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate?
methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate has a molecular weight of 223.27 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 114332021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).