(E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid

C14H16ClNO2 — CID 114069723

IUPAC(E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid
SMILESC=C(C)CN(C)c1c(Cl)cccc1/C=C/C(=O)O
InChIInChI=1S/C14H16ClNO2/c1-10(2)9-16(3)14-11(7-8-13(17)18)5-4-6-12(14)15/h4-8H,1,9H2,2-3H3,(H,17,18)/b8-7+
InChIKeyGVTMQVHOAGNJPF-BQYQJAHWSA-N
MW265.74 g/mol
LogP3.45
Rot. Bonds5

About (E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid (PubChem CID 114069723) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid
PubChem CID114069723
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name(E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid
SMILESC=C(C)CN(C)c1c(Cl)cccc1/C=C/C(=O)O
InChIInChI=1S/C14H16ClNO2/c1-10(2)9-16(3)14-11(7-8-13(17)18)5-4-6-12(14)15/h4-8H,1,9H2,2-3H3,(H,17,18)/b8-7+
InChIKeyGVTMQVHOAGNJPF-BQYQJAHWSA-N
XLogP3.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid (CID 114069723) is (E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid is C=C(C)CN(C)c1c(Cl)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is GVTMQVHOAGNJPF-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-10(2)9-16(3)14-11(7-8-13(17)18)5-4-6-12(14)15/h4-8H,1,9H2,2-3H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 265.74 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114069723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).