methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate

C14H21NO2 — CID 60781980

IUPACmethyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(C)c(C)cc1C
InChIInChI=1S/C14H21NO2/c1-9-6-11(3)13(7-10(9)2)8-15-12(4)14(16)17-5/h6-7,12,15H,8H2,1-5H3
InChIKeyNEOJOVHJCMETPY-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.26
Rot. Bonds4

About methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate

methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate (PubChem CID 60781980) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate
PubChem CID60781980
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(C)c(C)cc1C
InChIInChI=1S/C14H21NO2/c1-9-6-11(3)13(7-10(9)2)8-15-12(4)14(16)17-5/h6-7,12,15H,8H2,1-5H3
InChIKeyNEOJOVHJCMETPY-UHFFFAOYSA-N
XLogP2.26
TPSA38.33 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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid
CID 83194866
N-propyl-2-[(2,4,5-trimethylphenyl)methylamino]propanamide
CID 43221811
methyl (2S)-2-[(2-hydroxyphenyl)methylamino]propanoate
CID 43723616
methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate
CID 116931426
methyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate
CID 65243717
2-methyl-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol
CID 111448648
ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate
CID 54960586
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
methyl 2-(pyrimidin-2-ylmethylamino)propanoate
CID 62699544
methyl 2-[(2-bromophenyl)methylamino]propanoate
CID 60691069
methyl 2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 60780797
methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate
CID 60780743

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate?
The IUPAC name of methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate (CID 60781980) is methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate is COC(=O)C(C)NCc1cc(C)c(C)cc1C.
What is the InChIKey of methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate?
The InChIKey is NEOJOVHJCMETPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9-6-11(3)13(7-10(9)2)8-15-12(4)14(16)17-5/h6-7,12,15H,8H2,1-5H3.
What are the key properties of methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate?
methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate has a molecular weight of 235.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate is sourced from PubChem (CID 60781980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).