methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate

C13H19NO3 — CID 60780541

IUPACmethyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate
SMILESCOC(=O)C(C)NC(C)c1ccc(C)cc1O
InChIInChI=1S/C13H19NO3/c1-8-5-6-11(12(15)7-8)9(2)14-10(3)13(16)17-4/h5-7,9-10,14-15H,1-4H3
InChIKeyVHZDMNFPOOYNEW-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.91
Rot. Bonds4

About methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate

methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate (PubChem CID 60780541) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate
PubChem CID60780541
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate
SMILESCOC(=O)C(C)NC(C)c1ccc(C)cc1O
InChIInChI=1S/C13H19NO3/c1-8-5-6-11(12(15)7-8)9(2)14-10(3)13(16)17-4/h5-7,9-10,14-15H,1-4H3
InChIKeyVHZDMNFPOOYNEW-UHFFFAOYSA-N
XLogP1.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.91
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 (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate
CID 43452085
2-[1-(2,4-dihydroxyphenyl)ethylamino]propanamide
CID 43545402
ethyl 2-[1-(2-hydroxy-5-methylphenyl)ethylamino]propanoate
CID 54960179
methyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride
CID 171212426
2-[1-[1-(2-methoxyphenyl)ethylamino]ethyl]-5-methylphenol
CID 43202107
methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81363693
methyl 2-[1-(3-methylphenyl)ethylamino]propanoate
CID 60781961
3-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanamide
CID 43553192
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol
CID 104582413
2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-2-phenylacetic acid
CID 62110663
2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol
CID 79253947
2-[1-(2-hydroxy-4-methylphenyl)ethylamino]acetic acid
CID 43135042

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate?
The IUPAC name of methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate (CID 60780541) is methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate.
What is the SMILES notation for methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate?
The canonical SMILES for methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate is COC(=O)C(C)NC(C)c1ccc(C)cc1O.
What is the InChIKey of methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate?
The InChIKey is VHZDMNFPOOYNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8-5-6-11(12(15)7-8)9(2)14-10(3)13(16)17-4/h5-7,9-10,14-15H,1-4H3.
What are the key properties of methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate?
methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate has a molecular weight of 237.30 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate is sourced from PubChem (CID 60780541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).