(Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid

C15H21NO3 — CID 103240006

IUPAC(Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid
SMILESCCOc1cccc(CNC/C=C(/CC)C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-3-13(15(17)18)8-9-16-11-12-6-5-7-14(10-12)19-4-2/h5-8,10,16H,3-4,9,11H2,1-2H3,(H,17,18)/b13-8-
InChIKeyPVDDSMMUFDEHKO-JYRVWZFOSA-N
MW263.34 g/mol
LogP2.60
Rot. Bonds8

About (Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid

(Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid (PubChem CID 103240006) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid
PubChem CID103240006
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid
SMILESCCOc1cccc(CNC/C=C(/CC)C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-3-13(15(17)18)8-9-16-11-12-6-5-7-14(10-12)19-4-2/h5-8,10,16H,3-4,9,11H2,1-2H3,(H,17,18)/b13-8-
InChIKeyPVDDSMMUFDEHKO-JYRVWZFOSA-N
XLogP2.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527853
6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid
CID 60872975
methyl 3-[(3-ethoxyphenyl)methylamino]propanoate
CID 60874455
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
N-[(3-ethoxyphenyl)methyl]-4-hydroxybutanamide
CID 79191557
2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073056
N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
4-[[(3-ethoxyphenyl)methylamino]methyl]phenol
CID 60777598
2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
5-[(3-ethoxyphenyl)methylamino]pentan-1-ol
CID 17206726
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
5-chloro-N-[(3-ethoxyphenyl)methyl]pentanamide
CID 60872587

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid (CID 103240006) is (Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid is CCOc1cccc(CNC/C=C(/CC)C(=O)O)c1.
What is the InChIKey of (Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid?
The InChIKey is PVDDSMMUFDEHKO-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-13(15(17)18)8-9-16-11-12-6-5-7-14(10-12)19-4-2/h5-8,10,16H,3-4,9,11H2,1-2H3,(H,17,18)/b13-8-.
What are the key properties of (Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid?
(Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103240006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).