methyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate

C14H21NO2 — CID 79391621

IUPACmethyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate
SMILESCOC(=O)C(C)C(C)NCc1ccc(C)cc1
InChIInChI=1S/C14H21NO2/c1-10-5-7-13(8-6-10)9-15-12(3)11(2)14(16)17-4/h5-8,11-12,15H,9H2,1-4H3
InChIKeyAYHSBSVIRDMHJC-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.28
Rot. Bonds5

About methyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate

methyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate (PubChem CID 79391621) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate
PubChem CID79391621
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate
SMILESCOC(=O)C(C)C(C)NCc1ccc(C)cc1
InChIInChI=1S/C14H21NO2/c1-10-5-7-13(8-6-10)9-15-12(3)11(2)14(16)17-4/h5-8,11-12,15H,9H2,1-4H3
InChIKeyAYHSBSVIRDMHJC-UHFFFAOYSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate
CID 114331709
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate
CID 79391314
methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate
CID 79391756
methyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate
CID 79396559
methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 134162229
methyl 2-methyl-3-[1-(4-methylphenyl)ethylamino]butanoate
CID 79392498
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl 2-methyl-3-[(3-methyl-2-pyridinyl)methylamino]butanoate
CID 79397097
methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate
CID 79392282

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate?
The IUPAC name of methyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate (CID 79391621) is methyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate.
What is the SMILES notation for methyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate?
The canonical SMILES for methyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate is COC(=O)C(C)C(C)NCc1ccc(C)cc1.
What is the InChIKey of methyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate?
The InChIKey is AYHSBSVIRDMHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-5-7-13(8-6-10)9-15-12(3)11(2)14(16)17-4/h5-8,11-12,15H,9H2,1-4H3.
What are the key properties of methyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate?
methyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate has a molecular weight of 235.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate is sourced from PubChem (CID 79391621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).