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

C14H18ClNO2 — CID 115237399

IUPAC(E)-4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]but-2-enoic acid
SMILESCC(C)(CNC/C=C/C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-14(2,10-16-9-3-4-13(17)18)11-5-7-12(15)8-6-11/h3-8,16H,9-10H2,1-2H3,(H,17,18)/b4-3+
InChIKeyQVUMPLFJVUZZBV-ONEGZZNKSA-N
MW267.76 g/mol
LogP2.85
Rot. Bonds6

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

(E)-4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]but-2-enoic acid (PubChem CID 115237399) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (E)-4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]but-2-enoic acid
PubChem CID115237399
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(E)-4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]but-2-enoic acid
SMILESCC(C)(CNC/C=C/C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-14(2,10-16-9-3-4-13(17)18)11-5-7-12(15)8-6-11/h3-8,16H,9-10H2,1-2H3,(H,17,18)/b4-3+
InChIKeyQVUMPLFJVUZZBV-ONEGZZNKSA-N
XLogP2.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.85
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

3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-methylpropanoic acid
CID 115219650
(E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid
CID 103257592
(E)-4-[[2-(2,4-difluorophenyl)-2-methylpropyl]amino]but-2-enoic acid
CID 115237407
[[2-(4-chlorophenyl)-2-methylpropyl]amino]methanol
CID 115229593
(E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid
CID 115237403
2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]ethanol
CID 115216485
1-N-[2-(4-chlorophenyl)-2-methylpropyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222567
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-methylethane-1,2-diamine
CID 115196146
2-amino-N-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylpropanamide
CID 110460951
N-[2-(4-chlorophenyl)-2-methylpropyl]-2-sulfanylacetamide
CID 115167558
methyl 2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142659
N-[2-(4-chlorophenyl)-2-methylpropyl]-2-(methylamino)acetamide;hydrochloride
CID 119738056

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]but-2-enoic acid (CID 115237399) is (E)-4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]but-2-enoic acid is CC(C)(CNC/C=C/C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]but-2-enoic acid?
The InChIKey is QVUMPLFJVUZZBV-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-14(2,10-16-9-3-4-13(17)18)11-5-7-12(15)8-6-11/h3-8,16H,9-10H2,1-2H3,(H,17,18)/b4-3+.
What are the key properties of (E)-4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]but-2-enoic acid?
(E)-4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]but-2-enoic acid has a molecular weight of 267.76 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]but-2-enoic acid is sourced from PubChem (CID 115237399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).