methyl 4-(3-aminopropylamino)-2-ethylbut-2-enoate

C10H20N2O2 — CID 103248104

IUPACmethyl 4-(3-aminopropylamino)-2-ethylbut-2-enoate
SMILESCCC(=CCNCCCN)C(=O)OC
InChIInChI=1S/C10H20N2O2/c1-3-9(10(13)14-2)5-8-12-7-4-6-11/h5,12H,3-4,6-8,11H2,1-2H3
InChIKeyZKTRSTPEFYRISI-UHFFFAOYSA-N
MW200.28 g/mol
LogP0.43
Rot. Bonds7

About methyl 4-(3-aminopropylamino)-2-ethylbut-2-enoate

methyl 4-(3-aminopropylamino)-2-ethylbut-2-enoate (PubChem CID 103248104) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 4-(3-aminopropylamino)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(3-aminopropylamino)-2-ethylbut-2-enoate
PubChem CID103248104
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Namemethyl 4-(3-aminopropylamino)-2-ethylbut-2-enoate
SMILESCCC(=CCNCCCN)C(=O)OC
InChIInChI=1S/C10H20N2O2/c1-3-9(10(13)14-2)5-8-12-7-4-6-11/h5,12H,3-4,6-8,11H2,1-2H3
InChIKeyZKTRSTPEFYRISI-UHFFFAOYSA-N
XLogP0.43
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminopropylamino)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(3-aminopropylamino)-2-ethylbut-2-enoate (CID 103248104) is methyl 4-(3-aminopropylamino)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(3-aminopropylamino)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(3-aminopropylamino)-2-ethylbut-2-enoate is CCC(=CCNCCCN)C(=O)OC.
What is the InChIKey of methyl 4-(3-aminopropylamino)-2-ethylbut-2-enoate?
The InChIKey is ZKTRSTPEFYRISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-3-9(10(13)14-2)5-8-12-7-4-6-11/h5,12H,3-4,6-8,11H2,1-2H3.
What are the key properties of methyl 4-(3-aminopropylamino)-2-ethylbut-2-enoate?
methyl 4-(3-aminopropylamino)-2-ethylbut-2-enoate has a molecular weight of 200.28 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminopropylamino)-2-ethylbut-2-enoate is sourced from PubChem (CID 103248104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).