(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid

C15H21NO3 — CID 109375450

IUPAC(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCCN(C)Cc1ccc(OC)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-4-9-16(2)11-12-5-7-14(19-3)13(10-12)6-8-15(17)18/h5-8,10H,4,9,11H2,1-3H3,(H,17,18)/b8-6+
InChIKeyJVGXDWVHGPPKHM-SOFGYWHQSA-N
MW263.34 g/mol
LogP2.63
Rot. Bonds7

About (E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid

(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 109375450) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID109375450
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCCN(C)Cc1ccc(OC)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-4-9-16(2)11-12-5-7-14(19-3)13(10-12)6-8-15(17)18/h5-8,10H,4,9,11H2,1-3H3,(H,17,18)/b8-6+
InChIKeyJVGXDWVHGPPKHM-SOFGYWHQSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 54974781
(E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115987097
3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908406
3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76910828
3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76908220
3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 54974830
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid
CID 103489617
(E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 94233054
(E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 109375424
3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
CID 76908889
(E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375495
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid (CID 109375450) is (E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid is CCCN(C)Cc1ccc(OC)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is JVGXDWVHGPPKHM-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-9-16(2)11-12-5-7-14(19-3)13(10-12)6-8-15(17)18/h5-8,10H,4,9,11H2,1-3H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).