methyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate

C14H21NO3 — CID 60782435

IUPACmethyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate
SMILESCOC(=O)CCCNC(C)c1cc(C)ccc1O
InChIInChI=1S/C14H21NO3/c1-10-6-7-13(16)12(9-10)11(2)15-8-4-5-14(17)18-3/h6-7,9,11,15-16H,4-5,8H2,1-3H3
InChIKeyCZSGIQBYPYMPMQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.30
Rot. Bonds6

About methyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate

methyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate (PubChem CID 60782435) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate
PubChem CID60782435
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate
SMILESCOC(=O)CCCNC(C)c1cc(C)ccc1O
InChIInChI=1S/C14H21NO3/c1-10-6-7-13(16)12(9-10)11(2)15-8-4-5-14(17)18-3/h6-7,9,11,15-16H,4-5,8H2,1-3H3
InChIKeyCZSGIQBYPYMPMQ-UHFFFAOYSA-N
XLogP2.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate?
The IUPAC name of methyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate (CID 60782435) is methyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate.
What is the SMILES notation for methyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate?
The canonical SMILES for methyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate is COC(=O)CCCNC(C)c1cc(C)ccc1O.
What is the InChIKey of methyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate?
The InChIKey is CZSGIQBYPYMPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-6-7-13(16)12(9-10)11(2)15-8-4-5-14(17)18-3/h6-7,9,11,15-16H,4-5,8H2,1-3H3.
What are the key properties of methyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate?
methyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate has a molecular weight of 251.33 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate is sourced from PubChem (CID 60782435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).