2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride

C9H20ClN3O2 — CID 87276237

IUPAC2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride
SMILESC=CCC(C(=O)O)N(C(C)N)C(C)N.Cl
InChIInChI=1S/C9H19N3O2.ClH/c1-4-5-8(9(13)14)12(6(2)10)7(3)11;/h4,6-8H,1,5,10-11H2,2-3H3,(H,13,14);1H
InChIKeyKJCFEFLIBYDUIW-UHFFFAOYSA-N
MW237.73 g/mol
LogP0.35
Rot. Bonds6

About 2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride

2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride (PubChem CID 87276237) has the molecular formula C9H20ClN3O2 and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride.

Molecular Properties

Compound Name2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride
PubChem CID87276237
Molecular FormulaC9H20ClN3O2
Molecular Weight237.73 g/mol
Exact Mass237.12
IUPAC Name2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride
SMILESC=CCC(C(=O)O)N(C(C)N)C(C)N.Cl
InChIInChI=1S/C9H19N3O2.ClH/c1-4-5-8(9(13)14)12(6(2)10)7(3)11;/h4,6-8H,1,5,10-11H2,2-3H3,(H,13,14);1H
InChIKeyKJCFEFLIBYDUIW-UHFFFAOYSA-N
XLogP0.35
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride?
The IUPAC name of 2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride (CID 87276237) is 2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride.
What is the SMILES notation for 2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride?
The canonical SMILES for 2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride is C=CCC(C(=O)O)N(C(C)N)C(C)N.Cl.
What is the InChIKey of 2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride?
The InChIKey is KJCFEFLIBYDUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2.ClH/c1-4-5-8(9(13)14)12(6(2)10)7(3)11;/h4,6-8H,1,5,10-11H2,2-3H3,(H,13,14);1H.
What are the key properties of 2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride?
2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride has a molecular weight of 237.73 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride is sourced from PubChem (CID 87276237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).