methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate

C14H21NO3 — CID 43383228

IUPACmethyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(C)c1ccc(O)cc1)C(C)C
InChIInChI=1S/C14H21NO3/c1-9(2)13(14(17)18-4)15-10(3)11-5-7-12(16)8-6-11/h5-10,13,15-16H,1-4H3
InChIKeyWURDXKAMFVRQBN-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.24
Rot. Bonds5

About methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate

methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate (PubChem CID 43383228) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate
PubChem CID43383228
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(C)c1ccc(O)cc1)C(C)C
InChIInChI=1S/C14H21NO3/c1-9(2)13(14(17)18-4)15-10(3)11-5-7-12(16)8-6-11/h5-10,13,15-16H,1-4H3
InChIKeyWURDXKAMFVRQBN-UHFFFAOYSA-N
XLogP2.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate
CID 43452132
methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate
CID 60781566
methyl 3-methyl-2-[1-(4-methylphenyl)ethylamino]pentanoate
CID 43732410
methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate
CID 43452164
methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 62393477
4-[1-(3-methylbutan-2-ylamino)ethyl]phenol
CID 43131345
methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate
CID 43732334
methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate
CID 55071607
methyl (2R,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)butanoate
CID 125180686
methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate
CID 43452085
methyl 2-amino-3-(4-hydroxyphenyl)butanoate
CID 83909294

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate (CID 43383228) is methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate is COC(=O)C(NC(C)c1ccc(O)cc1)C(C)C.
What is the InChIKey of methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate?
The InChIKey is WURDXKAMFVRQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)13(14(17)18-4)15-10(3)11-5-7-12(16)8-6-11/h5-10,13,15-16H,1-4H3.
What are the key properties of methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate?
methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate has a molecular weight of 251.33 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate is sourced from PubChem (CID 43383228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).