(Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid

C12H14ClNO2 — CID 103230482

IUPAC(Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c1-9(6-12(15)16)7-14-8-10-2-4-11(13)5-3-10/h2-6,14H,7-8H2,1H3,(H,15,16)/b9-6-
InChIKeyJKOWJQLQGMOSIJ-TWGQIWQCSA-N
MW239.70 g/mol
LogP2.46
Rot. Bonds5

About (Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid

(Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid (PubChem CID 103230482) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid
PubChem CID103230482
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c1-9(6-12(15)16)7-14-8-10-2-4-11(13)5-3-10/h2-6,14H,7-8H2,1H3,(H,15,16)/b9-6-
InChIKeyJKOWJQLQGMOSIJ-TWGQIWQCSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid (CID 103230482) is (Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid is C/C(=C/C(=O)O)CNCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid?
The InChIKey is JKOWJQLQGMOSIJ-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-9(6-12(15)16)7-14-8-10-2-4-11(13)5-3-10/h2-6,14H,7-8H2,1H3,(H,15,16)/b9-6-.
What are the key properties of (Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid?
(Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid has a molecular weight of 239.70 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103230482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).