ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate

C10H20N2O2 — CID 115319155

IUPACethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)CCCN
InChIInChI=1S/C10H20N2O2/c1-3-14-10(13)6-4-8-12(2)9-5-7-11/h4,6H,3,5,7-9,11H2,1-2H3/b6-4+
InChIKeyOJLHHHRJZPQLTL-GQCTYLIASA-N
MW200.28 g/mol
LogP0.39
Rot. Bonds7

About ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate

ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate (PubChem CID 115319155) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate
PubChem CID115319155
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Nameethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)CCCN
InChIInChI=1S/C10H20N2O2/c1-3-14-10(13)6-4-8-12(2)9-5-7-11/h4,6H,3,5,7-9,11H2,1-2H3/b6-4+
InChIKeyOJLHHHRJZPQLTL-GQCTYLIASA-N
XLogP0.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.39
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-[methyl(propyl)amino]but-2-enoate
CID 80549164
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
ethyl (E)-7-aminohept-2-enoate
CID 55267330
ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate
CID 169448702
ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate
CID 104552556
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate
CID 80549712
ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate
CID 154956611
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-4-[cyclopropyl(propyl)amino]but-2-enoate
CID 80549163
CID 88935582
CID 88935582
ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate
CID 80549177

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate (CID 115319155) is ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate is CCOC(=O)/C=C/CN(C)CCCN.
What is the InChIKey of ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate?
The InChIKey is OJLHHHRJZPQLTL-GQCTYLIASA-N. The full InChI is InChI=1S/C10H20N2O2/c1-3-14-10(13)6-4-8-12(2)9-5-7-11/h4,6H,3,5,7-9,11H2,1-2H3/b6-4+.
What are the key properties of ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate?
ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate has a molecular weight of 200.28 g/mol, XLogP of 0.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate is sourced from PubChem (CID 115319155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).