methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate

C13H19NO3 — CID 114331709

IUPACmethyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCc1ccc(O)cc1
InChIInChI=1S/C13H19NO3/c1-9(13(16)17-3)10(2)14-8-11-4-6-12(15)7-5-11/h4-7,9-10,14-15H,8H2,1-3H3
InChIKeyBCGCGUJTIZNSSB-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.68
Rot. Bonds5

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

methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate (PubChem CID 114331709) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate
PubChem CID114331709
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCc1ccc(O)cc1
InChIInChI=1S/C13H19NO3/c1-9(13(16)17-3)10(2)14-8-11-4-6-12(15)7-5-11/h4-7,9-10,14-15H,8H2,1-3H3
InChIKeyBCGCGUJTIZNSSB-UHFFFAOYSA-N
XLogP1.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate
CID 79391621
methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate
CID 79391314
methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate
CID 79391756
ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate
CID 114331729
methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 134162229
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943
methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate
CID 79392282
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
N-[(4-hydroxyphenyl)methyl]-2-methoxypropanamide
CID 115588691
ethane;methyl 2-(benzylamino)propanoate
CID 91349755

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate?
The IUPAC name of methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate (CID 114331709) is methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate?
The canonical SMILES for methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate is COC(=O)C(C)C(C)NCc1ccc(O)cc1.
What is the InChIKey of methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate?
The InChIKey is BCGCGUJTIZNSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(13(16)17-3)10(2)14-8-11-4-6-12(15)7-5-11/h4-7,9-10,14-15H,8H2,1-3H3.
What are the key properties of methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate?
methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate has a molecular weight of 237.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate is sourced from PubChem (CID 114331709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).