3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid

C18H19NO2 — CID 76931011

IUPAC3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid
SMILESCc1ccccc1N(C)Cc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C18H19NO2/c1-14-6-3-4-9-17(14)19(2)13-16-8-5-7-15(12-16)10-11-18(20)21/h3-12H,13H2,1-2H3,(H,20,21)
InChIKeyDUVRWOQKJITKME-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.73
Rot. Bonds5

About 3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid

3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid (PubChem CID 76931011) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid
PubChem CID76931011
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid
SMILESCc1ccccc1N(C)Cc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C18H19NO2/c1-14-6-3-4-9-17(14)19(2)13-16-8-5-7-15(12-16)10-11-18(20)21/h3-12H,13H2,1-2H3,(H,20,21)
InChIKeyDUVRWOQKJITKME-UHFFFAOYSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974678
3-[3-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907618
3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907706
3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid
CID 77017482
3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909244
3-[3-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907769
(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375462
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
(E)-3-[3-[[3-hydroxybutyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 113499840
3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 76936139

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid (CID 76931011) is 3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid is Cc1ccccc1N(C)Cc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid?
The InChIKey is DUVRWOQKJITKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-14-6-3-4-9-17(14)19(2)13-16-8-5-7-15(12-16)10-11-18(20)21/h3-12H,13H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid?
3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid has a molecular weight of 281.36 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76931011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).