methyl 2-[(3-ethoxyphenyl)methylamino]but-3-enoate

C14H19NO3 — CID 114242471

IUPACmethyl 2-[(3-ethoxyphenyl)methylamino]but-3-enoate
SMILESC=CC(NCc1cccc(OCC)c1)C(=O)OC
InChIInChI=1S/C14H19NO3/c1-4-13(14(16)17-3)15-10-11-7-6-8-12(9-11)18-5-2/h4,6-9,13,15H,1,5,10H2,2-3H3
InChIKeyDTCFBDVLTSRADV-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.90
Rot. Bonds7

About methyl 2-[(3-ethoxyphenyl)methylamino]but-3-enoate

methyl 2-[(3-ethoxyphenyl)methylamino]but-3-enoate (PubChem CID 114242471) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 2-[(3-ethoxyphenyl)methylamino]but-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(3-ethoxyphenyl)methylamino]but-3-enoate
PubChem CID114242471
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 2-[(3-ethoxyphenyl)methylamino]but-3-enoate
SMILESC=CC(NCc1cccc(OCC)c1)C(=O)OC
InChIInChI=1S/C14H19NO3/c1-4-13(14(16)17-3)15-10-11-7-6-8-12(9-11)18-5-2/h4,6-9,13,15H,1,5,10H2,2-3H3
InChIKeyDTCFBDVLTSRADV-UHFFFAOYSA-N
XLogP1.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
methyl 2-(aminomethyl)-3-(3-ethoxyphenyl)propanoate
CID 60872757
(2R)-N-[(3-ethoxyphenyl)methyl]butan-2-amine
CID 40726178
(2R)-2-[(3-ethoxyphenyl)methylamino]butan-1-ol
CID 40727274
2-cyclopropyl-2-[(3-ethoxyphenyl)methylamino]acetic acid
CID 65059963
2-[(3-ethoxyphenyl)methylamino]-N-pentan-3-ylpropanamide
CID 60872987
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid
CID 60872975
3-amino-N-[(3-ethoxyphenyl)methyl]-2-methylpropanamide
CID 62671028
3-[(3-ethoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 111469199
N-[(3-ethoxyphenyl)methyl]but-2-enamide
CID 112728923
methyl 3-[(3-ethoxyphenyl)methylamino]propanoate
CID 60874455

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethoxyphenyl)methylamino]but-3-enoate?
The IUPAC name of methyl 2-[(3-ethoxyphenyl)methylamino]but-3-enoate (CID 114242471) is methyl 2-[(3-ethoxyphenyl)methylamino]but-3-enoate.
What is the SMILES notation for methyl 2-[(3-ethoxyphenyl)methylamino]but-3-enoate?
The canonical SMILES for methyl 2-[(3-ethoxyphenyl)methylamino]but-3-enoate is C=CC(NCc1cccc(OCC)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(3-ethoxyphenyl)methylamino]but-3-enoate?
The InChIKey is DTCFBDVLTSRADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-13(14(16)17-3)15-10-11-7-6-8-12(9-11)18-5-2/h4,6-9,13,15H,1,5,10H2,2-3H3.
What are the key properties of methyl 2-[(3-ethoxyphenyl)methylamino]but-3-enoate?
methyl 2-[(3-ethoxyphenyl)methylamino]but-3-enoate has a molecular weight of 249.31 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-ethoxyphenyl)methylamino]but-3-enoate is sourced from PubChem (CID 114242471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).