methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate

C14H21NO3 — CID 115232481

IUPACmethyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate
SMILESCOC(=O)CCNCCc1cc(C)ccc1OC
InChIInChI=1S/C14H21NO3/c1-11-4-5-13(17-2)12(10-11)6-8-15-9-7-14(16)18-3/h4-5,10,15H,6-9H2,1-3H3
InChIKeyKHLYNUWAYYKEAJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.70
Rot. Bonds7

About methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate

methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate (PubChem CID 115232481) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate
PubChem CID115232481
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate
SMILESCOC(=O)CCNCCc1cc(C)ccc1OC
InChIInChI=1S/C14H21NO3/c1-11-4-5-13(17-2)12(10-11)6-8-15-9-7-14(16)18-3/h4-5,10,15H,6-9H2,1-3H3
InChIKeyKHLYNUWAYYKEAJ-UHFFFAOYSA-N
XLogP1.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol
CID 115224182
2-amino-3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoic acid
CID 115240818
3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid
CID 115123097
N-(hydrazinylmethyl)-2-(2-methoxy-5-methylphenyl)ethanamine
CID 115261072
2-amino-N-[2-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 94684158
4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one
CID 115235884
3-[(2-methoxy-5-methylphenyl)methylamino]propanamide
CID 43423932
4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]butan-2-one
CID 115235918
4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one
CID 112517838
N-[2-(2-methoxy-5-methylphenyl)ethyl]-2,4,6-trimethylbenzamide
CID 112795580
N'-[2-(2-methoxy-5-methylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200149
2-cyano-N-[2-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 94685624

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate?
The IUPAC name of methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate (CID 115232481) is methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate.
What is the SMILES notation for methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate?
The canonical SMILES for methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate is COC(=O)CCNCCc1cc(C)ccc1OC.
What is the InChIKey of methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate?
The InChIKey is KHLYNUWAYYKEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11-4-5-13(17-2)12(10-11)6-8-15-9-7-14(16)18-3/h4-5,10,15H,6-9H2,1-3H3.
What are the key properties of methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate?
methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate has a molecular weight of 251.33 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate is sourced from PubChem (CID 115232481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).