3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid

C13H17NO3 — CID 54974678

IUPAC3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(CCO)Cc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-14(7-8-15)10-12-4-2-3-11(9-12)5-6-13(16)17/h2-6,9,15H,7-8,10H2,1H3,(H,16,17)
InChIKeyLWCWSBCHMVRYKM-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.21
Rot. Bonds6

About 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid

3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 54974678) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID54974678
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(CCO)Cc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-14(7-8-15)10-12-4-2-3-11(9-12)5-6-13(16)17/h2-6,9,15H,7-8,10H2,1H3,(H,16,17)
InChIKeyLWCWSBCHMVRYKM-UHFFFAOYSA-N
XLogP1.21
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid
CID 77017482
(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375462
(E)-3-[3-[[3-hydroxybutyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 113499840
(E)-3-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54994969
(E)-3-[3-[[2-ethoxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061711
3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909244
(E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061618
3-[3-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907618
3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971727
3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907706
3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid
CID 76931011

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid (CID 54974678) is 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid is CN(CCO)Cc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is LWCWSBCHMVRYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-14(7-8-15)10-12-4-2-3-11(9-12)5-6-13(16)17/h2-6,9,15H,7-8,10H2,1H3,(H,16,17).
What are the key properties of 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54974678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).