2-[[3-(dimethylamino)anilino]methyl]prop-2-enoic acid

C12H16N2O2 — CID 103260479

IUPAC2-[[3-(dimethylamino)anilino]methyl]prop-2-enoic acid
SMILESC=C(CNc1cccc(N(C)C)c1)C(=O)O
InChIInChI=1S/C12H16N2O2/c1-9(12(15)16)8-13-10-5-4-6-11(7-10)14(2)3/h4-7,13H,1,8H2,2-3H3,(H,15,16)
InChIKeyITJGBOKXWMSQPF-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.81
Rot. Bonds5

About 2-[[3-(dimethylamino)anilino]methyl]prop-2-enoic acid

2-[[3-(dimethylamino)anilino]methyl]prop-2-enoic acid (PubChem CID 103260479) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)anilino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-(dimethylamino)anilino]methyl]prop-2-enoic acid
PubChem CID103260479
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-[[3-(dimethylamino)anilino]methyl]prop-2-enoic acid
SMILESC=C(CNc1cccc(N(C)C)c1)C(=O)O
InChIInChI=1S/C12H16N2O2/c1-9(12(15)16)8-13-10-5-4-6-11(7-10)14(2)3/h4-7,13H,1,8H2,2-3H3,(H,15,16)
InChIKeyITJGBOKXWMSQPF-UHFFFAOYSA-N
XLogP1.81
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[3-(dimethylamino)anilino]methyl]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

N-tert-butyl-2-[3-(dimethylamino)anilino]acetamide
CID 78914160
2-[3-(dimethylamino)anilino]-N-(3-methylbutan-2-yl)acetamide
CID 78914085
[3-(dimethylamino)phenyl]carbamic acid
CID 91129511
2-amino-3-[3-(dimethylamino)anilino]propanoic acid
CID 103260466
methyl 3-[3-(dimethylamino)anilino]propanoate
CID 80504001
methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate
CID 103260461
1-N-[[4-(dimethylamino)phenyl]methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82538778
3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428993
2-[[3-(dimethylamino)anilino]methyl]benzamide
CID 115377923
2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid
CID 103261363
[5-[[3-(dimethylamino)anilino]methyl]furan-2-yl]methanol
CID 113297533
1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 107899162

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)anilino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-(dimethylamino)anilino]methyl]prop-2-enoic acid (CID 103260479) is 2-[[3-(dimethylamino)anilino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-(dimethylamino)anilino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-(dimethylamino)anilino]methyl]prop-2-enoic acid is C=C(CNc1cccc(N(C)C)c1)C(=O)O.
What is the InChIKey of 2-[[3-(dimethylamino)anilino]methyl]prop-2-enoic acid?
The InChIKey is ITJGBOKXWMSQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9(12(15)16)8-13-10-5-4-6-11(7-10)14(2)3/h4-7,13H,1,8H2,2-3H3,(H,15,16).
What are the key properties of 2-[[3-(dimethylamino)anilino]methyl]prop-2-enoic acid?
2-[[3-(dimethylamino)anilino]methyl]prop-2-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)anilino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103260479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).