3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid

C15H21NO2 — CID 76996767

IUPAC3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCCC(C)(C)N(C)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H21NO2/c1-5-15(2,3)16(4)13-9-6-12(7-10-13)8-11-14(17)18/h6-11H,5H2,1-4H3,(H,17,18)
InChIKeyVDVCUAUKVZMXOR-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.41
Rot. Bonds5

About 3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid

3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 76996767) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
PubChem CID76996767
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCCC(C)(C)N(C)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H21NO2/c1-5-15(2,3)16(4)13-9-6-12(7-10-13)8-11-14(17)18/h6-11H,5H2,1-4H3,(H,17,18)
InChIKeyVDVCUAUKVZMXOR-UHFFFAOYSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[methyl(2-methylbutan-2-yl)amino]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-[4-(N-methylanilino)phenyl]prop-2-enoic acid
CID 74580701
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
(E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
CID 43273166
3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996747
3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid
CID 123339824
3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76996643
(E)-3-[4-(4-formyl-N-(4-formylphenyl)anilino)phenyl]prop-2-enoic acid
CID 132562716
(E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid
CID 43274794
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid
CID 70186302
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76996682

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid (CID 76996767) is 3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid is CCC(C)(C)N(C)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is VDVCUAUKVZMXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-15(2,3)16(4)13-9-6-12(7-10-13)8-11-14(17)18/h6-11H,5H2,1-4H3,(H,17,18).
What are the key properties of 3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid?
3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76996767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).