ethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate

C13H26N2O2 — CID 80549051

IUPACethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(CC)CC(C)(C)CN
InChIInChI=1S/C13H26N2O2/c1-5-15(11-13(3,4)10-14)9-7-8-12(16)17-6-2/h7-8H,5-6,9-11,14H2,1-4H3/b8-7+
InChIKeyIHQBAERLCDNRIU-BQYQJAHWSA-N
MW242.36 g/mol
LogP1.41
Rot. Bonds8

About ethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate

ethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate (PubChem CID 80549051) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is ethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate
PubChem CID80549051
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Nameethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(CC)CC(C)(C)CN
InChIInChI=1S/C13H26N2O2/c1-5-15(11-13(3,4)10-14)9-7-8-12(16)17-6-2/h7-8H,5-6,9-11,14H2,1-4H3/b8-7+
InChIKeyIHQBAERLCDNRIU-BQYQJAHWSA-N
XLogP1.41
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate
CID 80549141
ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate
CID 169448702
ethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate
CID 107480908
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-N-ethyl-N-methylacetamide
CID 79652071
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
ethyl (Z)-pent-2-enoate
CID 11332473
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoic acid
CID 79386710
N-(3-amino-2,2-dimethylpropyl)-2-(diethylamino)-N-methylacetamide
CID 119652831
ethyl (E)-4-[methyl(propyl)amino]but-2-enoate
CID 80549164
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate
CID 115319155
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate (CID 80549051) is ethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate is CCOC(=O)/C=C/CN(CC)CC(C)(C)CN.
What is the InChIKey of ethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate?
The InChIKey is IHQBAERLCDNRIU-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-5-15(11-13(3,4)10-14)9-7-8-12(16)17-6-2/h7-8H,5-6,9-11,14H2,1-4H3/b8-7+.
What are the key properties of ethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate?
ethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate has a molecular weight of 242.36 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate is sourced from PubChem (CID 80549051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).