(E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid

C12H14ClNO2 — CID 62341552

IUPAC(E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c1-14(8-2-3-12(15)16)9-10-4-6-11(13)7-5-10/h2-7H,8-9H2,1H3,(H,15,16)/b3-2+
InChIKeyHEMMENZKSXIYMX-NSCUHMNNSA-N
MW239.70 g/mol
LogP2.41
Rot. Bonds5

About (E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid

(E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid (PubChem CID 62341552) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid
PubChem CID62341552
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c1-14(8-2-3-12(15)16)9-10-4-6-11(13)7-5-10/h2-7H,8-9H2,1H3,(H,15,16)/b3-2+
InChIKeyHEMMENZKSXIYMX-NSCUHMNNSA-N
XLogP2.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid
CID 115237200
4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 76940528
N,N'-bis[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
(E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid
CID 115237336
3-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918069
3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231249
4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 173144984
methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate
CID 77075841
[(4-chlorophenyl)methyl-methylamino]methanol
CID 115229095
3-amino-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 39246978
3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 100590851
methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate
CID 77101422

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid (CID 62341552) is (E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid is CN(C/C=C/C(=O)O)Cc1ccc(Cl)cc1.
What is the InChIKey of (E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid?
The InChIKey is HEMMENZKSXIYMX-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-14(8-2-3-12(15)16)9-10-4-6-11(13)7-5-10/h2-7H,8-9H2,1H3,(H,15,16)/b3-2+.
What are the key properties of (E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid?
(E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid has a molecular weight of 239.70 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid is sourced from PubChem (CID 62341552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).