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

C12H24N2O2 — CID 62343537

IUPAC(E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid
SMILESCC(C)CN(C/C=C/C(=O)O)CCN(C)C
InChIInChI=1S/C12H24N2O2/c1-11(2)10-14(9-8-13(3)4)7-5-6-12(15)16/h5-6,11H,7-10H2,1-4H3,(H,15,16)/b6-5+
InChIKeyJLMHSTGAPHCRLX-AATRIKPKSA-N
MW228.34 g/mol
LogP1.15
Rot. Bonds8

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

(E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid (PubChem CID 62343537) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid
PubChem CID62343537
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name(E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid
SMILESCC(C)CN(C/C=C/C(=O)O)CCN(C)C
InChIInChI=1S/C12H24N2O2/c1-11(2)10-14(9-8-13(3)4)7-5-6-12(15)16/h5-6,11H,7-10H2,1-4H3,(H,15,16)/b6-5+
InChIKeyJLMHSTGAPHCRLX-AATRIKPKSA-N
XLogP1.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid (CID 62343537) is (E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid is CC(C)CN(C/C=C/C(=O)O)CCN(C)C.
What is the InChIKey of (E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid?
The InChIKey is JLMHSTGAPHCRLX-AATRIKPKSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-11(2)10-14(9-8-13(3)4)7-5-6-12(15)16/h5-6,11H,7-10H2,1-4H3,(H,15,16)/b6-5+.
What are the key properties of (E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid?
(E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid has a molecular weight of 228.34 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid is sourced from PubChem (CID 62343537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).