methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate

C13H19NO2 — CID 28830279

IUPACmethyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
SMILESCOC(=O)CCN(C)Cc1ccc(C)cc1
InChIInChI=1S/C13H19NO2/c1-11-4-6-12(7-5-11)10-14(2)9-8-13(15)16-3/h4-7H,8-10H2,1-3H3
InChIKeyVQCZBDUTVMPIKG-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.99
Rot. Bonds5

About methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate

methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate (PubChem CID 28830279) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
PubChem CID28830279
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
SMILESCOC(=O)CCN(C)Cc1ccc(C)cc1
InChIInChI=1S/C13H19NO2/c1-11-4-6-12(7-5-11)10-14(2)9-8-13(15)16-3/h4-7H,8-10H2,1-3H3
InChIKeyVQCZBDUTVMPIKG-UHFFFAOYSA-N
XLogP1.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(4-ethylphenyl)methyl-methylamino]propanoate
CID 60648146
methyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate
CID 78818348
methyl 3-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoate
CID 37215555
methyl 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 43398385
methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate
CID 43458294
methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate
CID 61415832
2-methoxy-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 22951575
methyl 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoate
CID 115232427
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375
ethane;2-methoxy-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 143902975
6-[methyl-[(4-methylphenyl)methyl]amino]hexan-2-one
CID 62050969
methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111289238

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate (CID 28830279) is methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate is COC(=O)CCN(C)Cc1ccc(C)cc1.
What is the InChIKey of methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate?
The InChIKey is VQCZBDUTVMPIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-11-4-6-12(7-5-11)10-14(2)9-8-13(15)16-3/h4-7H,8-10H2,1-3H3.
What are the key properties of methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate?
methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate has a molecular weight of 221.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate is sourced from PubChem (CID 28830279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).