(E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid

C16H23NO2 — CID 115237403

IUPAC(E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid
SMILESCc1ccc(C(C)(C)CNC/C=C/C(=O)O)c(C)c1
InChIInChI=1S/C16H23NO2/c1-12-7-8-14(13(2)10-12)16(3,4)11-17-9-5-6-15(18)19/h5-8,10,17H,9,11H2,1-4H3,(H,18,19)/b6-5+
InChIKeyWMCOWVSVJWCQGF-AATRIKPKSA-N
MW261.37 g/mol
LogP2.81
Rot. Bonds6

About (E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid

(E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid (PubChem CID 115237403) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid
PubChem CID115237403
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid
SMILESCc1ccc(C(C)(C)CNC/C=C/C(=O)O)c(C)c1
InChIInChI=1S/C16H23NO2/c1-12-7-8-14(13(2)10-12)16(3,4)11-17-9-5-6-15(18)19/h5-8,10,17H,9,11H2,1-4H3,(H,18,19)/b6-5+
InChIKeyWMCOWVSVJWCQGF-AATRIKPKSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid
CID 115237407
[2-(2,4-dimethylphenyl)-2-methylpropyl]carbamic acid
CID 115171380
N-[2-(2,4-dimethylphenyl)-2-methylpropyl]acetamide
CID 115191406
(E)-4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]but-2-enoic acid
CID 115237399
3-[[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]methyl]cyclobutan-1-amine
CID 115214414
(E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid
CID 103257592
2-(2,4-dimethylphenyl)-N-(methoxymethyl)-2-methylpropan-1-amine
CID 115259147
3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231327
2-amino-N-[2-(2,4-dimethylphenyl)-2-methylpropyl]-3-hydroxypropanamide
CID 115180202
2-cyano-N-[2-(2,4-dimethylphenyl)-2-methylpropyl]acetamide
CID 115173418
2-[[2-(2,5-dimethylphenyl)-2-methylpropyl]amino]acetamide
CID 115260324
3-cyano-N-[2-(2,4-dimethylphenyl)-2-methylpropyl]propanamide
CID 115174062

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid (CID 115237403) is (E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid is Cc1ccc(C(C)(C)CNC/C=C/C(=O)O)c(C)c1.
What is the InChIKey of (E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid?
The InChIKey is WMCOWVSVJWCQGF-AATRIKPKSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-7-8-14(13(2)10-12)16(3,4)11-17-9-5-6-15(18)19/h5-8,10,17H,9,11H2,1-4H3,(H,18,19)/b6-5+.
What are the key properties of (E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid?
(E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid has a molecular weight of 261.37 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid is sourced from PubChem (CID 115237403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).