2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-2-enoic acid

C14H20N2O2 — CID 144736660

IUPAC2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-2-enoic acid
SMILESCC(C)=C(C(=O)O)N(C)CCc1ccc(N)cc1
InChIInChI=1S/C14H20N2O2/c1-10(2)13(14(17)18)16(3)9-8-11-4-6-12(15)7-5-11/h4-7H,8-9,15H2,1-3H3,(H,17,18)
InChIKeyPASUVHHWYVUEMU-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.12
Rot. Bonds5

About 2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-2-enoic acid

2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-2-enoic acid (PubChem CID 144736660) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-2-enoic acid
PubChem CID144736660
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-2-enoic acid
SMILESCC(C)=C(C(=O)O)N(C)CCc1ccc(N)cc1
InChIInChI=1S/C14H20N2O2/c1-10(2)13(14(17)18)16(3)9-8-11-4-6-12(15)7-5-11/h4-7H,8-9,15H2,1-3H3,(H,17,18)
InChIKeyPASUVHHWYVUEMU-UHFFFAOYSA-N
XLogP2.12
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-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

tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
2-(4-aminophenyl)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 28711694
1,1-bis[2-(4-aminophenyl)ethyl]urea
CID 141311384
4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid
CID 115341281
3-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-methylpropanamide
CID 55258212
2,4-diamino-N-methyl-N-(2-phenylethyl)benzamide
CID 61107981
1-[2-(4-ethylphenyl)ethyl]-1-methylurea
CID 115168590
1-methyl-1-[2-(4-propan-2-ylphenyl)ethyl]urea
CID 115168591
4-[[2-(4-ethylphenyl)ethyl-methylamino]methyl]aniline
CID 115212571
methyl-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]ethyl]carbamic acid
CID 67217571
2-(3-aminophenyl)-N-methyl-N-(2-phenylethyl)acetamide
CID 62499017
N-methyl-N-[2-(4-phenoxyphenyl)ethyl]acetamide
CID 115191288

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-2-enoic acid?
The IUPAC name of 2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-2-enoic acid (CID 144736660) is 2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for 2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-2-enoic acid is CC(C)=C(C(=O)O)N(C)CCc1ccc(N)cc1.
What is the InChIKey of 2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-2-enoic acid?
The InChIKey is PASUVHHWYVUEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(2)13(14(17)18)16(3)9-8-11-4-6-12(15)7-5-11/h4-7H,8-9,15H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-2-enoic acid?
2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-2-enoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 144736660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).