methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate

C14H21NO2 — CID 116946100

IUPACmethyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(N)c1cccc(C)c1
InChIInChI=1S/C14H21NO2/c1-9(2)12(14(16)17-4)13(15)11-7-5-6-10(3)8-11/h5-9,12-13H,15H2,1-4H3
InChIKeyJUIFUMJFIJNKEM-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.44
Rot. Bonds4

About methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate

methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate (PubChem CID 116946100) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate
PubChem CID116946100
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(N)c1cccc(C)c1
InChIInChI=1S/C14H21NO2/c1-9(2)12(14(16)17-4)13(15)11-7-5-6-10(3)8-11/h5-9,12-13H,15H2,1-4H3
InChIKeyJUIFUMJFIJNKEM-UHFFFAOYSA-N
XLogP2.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[dimethylamino-(3-methylphenyl)methyl]-3-methylbutanoate
CID 116913644
methyl 2-amino-2-(3-methylphenyl)acetate;hydrochloride
CID 50944342
(1R)-2-methyl-1-(3-methylphenyl)propan-1-amine
CID 45072365
dimethyl 2-(3-methylphenyl)propanedioate;ethane
CID 170957140
methyl 2-[1-(3-methylphenyl)ethylamino]propanoate
CID 60781961
methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81363693
methyl 3-methoxy-2-(3-methylphenyl)propanoate
CID 117243517
methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate
CID 23234245
methyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate
CID 116946090
2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946394
ethane;methyl 3-amino-3-(3-methylphenyl)propanoate
CID 143672007
methyl 2-[hydroxy-(3-methoxyphenyl)methyl]-3-methylbutanoate
CID 62394027

Frequently Asked Questions

What is the IUPAC name of methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate (CID 116946100) is methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(N)c1cccc(C)c1.
What is the InChIKey of methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate?
The InChIKey is JUIFUMJFIJNKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9(2)12(14(16)17-4)13(15)11-7-5-6-10(3)8-11/h5-9,12-13H,15H2,1-4H3.
What are the key properties of methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate?
methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate has a molecular weight of 235.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate is sourced from PubChem (CID 116946100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).