3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid

C16H20N2O3 — CID 76910828

IUPAC3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(CN(C)CC(C)C#N)cc1C=CC(=O)O
InChIInChI=1S/C16H20N2O3/c1-12(9-17)10-18(2)11-13-4-6-15(21-3)14(8-13)5-7-16(19)20/h4-8,12H,10-11H2,1-3H3,(H,19,20)
InChIKeyDGYQHVFWTRENGF-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.38
Rot. Bonds7

About 3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid

3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid (PubChem CID 76910828) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
PubChem CID76910828
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(CN(C)CC(C)C#N)cc1C=CC(=O)O
InChIInChI=1S/C16H20N2O3/c1-12(9-17)10-18(2)11-13-4-6-15(21-3)14(8-13)5-7-16(19)20/h4-8,12H,10-11H2,1-3H3,(H,19,20)
InChIKeyDGYQHVFWTRENGF-UHFFFAOYSA-N
XLogP2.38
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908406
3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 54974781
(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375450
(E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54992370
(E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115987097
3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76908220
3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
CID 76908889
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid
CID 103489617
(E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid
CID 171871181
2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254550
3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 54943422
3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 54974830

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid (CID 76910828) is 3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid is COc1ccc(CN(C)CC(C)C#N)cc1C=CC(=O)O.
What is the InChIKey of 3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid?
The InChIKey is DGYQHVFWTRENGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12(9-17)10-18(2)11-13-4-6-15(21-3)14(8-13)5-7-16(19)20/h4-8,12H,10-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid?
3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 76910828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).