methyl 3-[(3-ethoxyphenyl)methylamino]propanoate

C13H19NO3 — CID 60874455

IUPACmethyl 3-[(3-ethoxyphenyl)methylamino]propanoate
SMILESCCOc1cccc(CNCCC(=O)OC)c1
InChIInChI=1S/C13H19NO3/c1-3-17-12-6-4-5-11(9-12)10-14-8-7-13(15)16-2/h4-6,9,14H,3,7-8,10H2,1-2H3
InChIKeyVFRHDCYYGUQXCG-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.74
Rot. Bonds7

About methyl 3-[(3-ethoxyphenyl)methylamino]propanoate

methyl 3-[(3-ethoxyphenyl)methylamino]propanoate (PubChem CID 60874455) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 3-[(3-ethoxyphenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-ethoxyphenyl)methylamino]propanoate
PubChem CID60874455
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 3-[(3-ethoxyphenyl)methylamino]propanoate
SMILESCCOc1cccc(CNCCC(=O)OC)c1
InChIInChI=1S/C13H19NO3/c1-3-17-12-6-4-5-11(9-12)10-14-8-7-13(15)16-2/h4-6,9,14H,3,7-8,10H2,1-2H3
InChIKeyVFRHDCYYGUQXCG-UHFFFAOYSA-N
XLogP1.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.74
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

methyl 3-[(3-propoxyphenyl)methylamino]propanoate
CID 54901654
methyl 3-[3-(propylaminomethyl)phenoxy]propanoate
CID 63949501
methyl 4-[3-[(2-methoxyethylamino)methyl]phenoxy]butanoate
CID 63056407
methyl 2-[3-(ethylaminomethyl)phenoxy]acetate
CID 60882225
methyl 3-[(3-fluorophenyl)methylamino]propanoate
CID 43088302
N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905042
2-[2-[(3-ethoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17295669
N-[(3-ethoxyphenyl)methyl]-2-ethylsulfonylethanamine
CID 60871815
N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
5-[(3-ethoxyphenyl)methylamino]pentan-1-ol
CID 17206726
4-[(3-methoxyphenyl)methylamino]butan-2-one
CID 115235732
N-[(3-ethoxyphenyl)methyl]heptan-1-amine
CID 4717571

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-ethoxyphenyl)methylamino]propanoate?
The IUPAC name of methyl 3-[(3-ethoxyphenyl)methylamino]propanoate (CID 60874455) is methyl 3-[(3-ethoxyphenyl)methylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-ethoxyphenyl)methylamino]propanoate?
The canonical SMILES for methyl 3-[(3-ethoxyphenyl)methylamino]propanoate is CCOc1cccc(CNCCC(=O)OC)c1.
What is the InChIKey of methyl 3-[(3-ethoxyphenyl)methylamino]propanoate?
The InChIKey is VFRHDCYYGUQXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-17-12-6-4-5-11(9-12)10-14-8-7-13(15)16-2/h4-6,9,14H,3,7-8,10H2,1-2H3.
What are the key properties of methyl 3-[(3-ethoxyphenyl)methylamino]propanoate?
methyl 3-[(3-ethoxyphenyl)methylamino]propanoate has a molecular weight of 237.30 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-ethoxyphenyl)methylamino]propanoate is sourced from PubChem (CID 60874455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).