3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid

C17H16ClNO2 — CID 76903787

IUPAC3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccccc1Cl)c1ccccc1C=CC(=O)O
InChIInChI=1S/C17H16ClNO2/c1-19(12-14-7-2-4-8-15(14)18)16-9-5-3-6-13(16)10-11-17(20)21/h2-11H,12H2,1H3,(H,20,21)
InChIKeyGZQMTNOZBXWLDL-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.07
Rot. Bonds5

About 3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid

3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid (PubChem CID 76903787) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid
PubChem CID76903787
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccccc1Cl)c1ccccc1C=CC(=O)O
InChIInChI=1S/C17H16ClNO2/c1-19(12-14-7-2-4-8-15(14)18)16-9-5-3-6-13(16)10-11-17(20)21/h2-11H,12H2,1H3,(H,20,21)
InChIKeyGZQMTNOZBXWLDL-UHFFFAOYSA-N
XLogP4.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-[(2-chlorophenyl)methyl-methylamino]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

3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917680
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid
CID 77073251
3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996747
3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid
CID 63514701
3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid
CID 76912082
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008
(E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 94233054
(E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43263629
(E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 114069723

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid (CID 76903787) is 3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid is CN(Cc1ccccc1Cl)c1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid?
The InChIKey is GZQMTNOZBXWLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-19(12-14-7-2-4-8-15(14)18)16-9-5-3-6-13(16)10-11-17(20)21/h2-11H,12H2,1H3,(H,20,21).
What are the key properties of 3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid?
3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid has a molecular weight of 301.77 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76903787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).