3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydrochloride

C9H20ClN3O2 — CID 87743954

IUPAC3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydrochloride
SMILESC=CCN(C(C)N)C(C(=O)O)C(C)N.Cl
InChIInChI=1S/C9H19N3O2.ClH/c1-4-5-12(7(3)11)8(6(2)10)9(13)14;/h4,6-8H,1,5,10-11H2,2-3H3,(H,13,14);1H
InChIKeyMDETYNSUZAAUFG-UHFFFAOYSA-N
MW237.73 g/mol
LogP0.00
Rot. Bonds6

About 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydrochloride

3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydrochloride (PubChem CID 87743954) has the molecular formula C9H20ClN3O2 and a molecular weight of 237.73 g/mol. Its IUPAC name is 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydrochloride
PubChem CID87743954
Molecular FormulaC9H20ClN3O2
Molecular Weight237.73 g/mol
Exact Mass237.12
IUPAC Name3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydrochloride
SMILESC=CCN(C(C)N)C(C(=O)O)C(C)N.Cl
InChIInChI=1S/C9H19N3O2.ClH/c1-4-5-12(7(3)11)8(6(2)10)9(13)14;/h4,6-8H,1,5,10-11H2,2-3H3,(H,13,14);1H
InChIKeyMDETYNSUZAAUFG-UHFFFAOYSA-N
XLogP0.00
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 ≤ 50.00
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 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydrochloride?
The IUPAC name of 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydrochloride (CID 87743954) is 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydrochloride.
What is the SMILES notation for 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydrochloride?
The canonical SMILES for 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydrochloride is C=CCN(C(C)N)C(C(=O)O)C(C)N.Cl.
What is the InChIKey of 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydrochloride?
The InChIKey is MDETYNSUZAAUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2.ClH/c1-4-5-12(7(3)11)8(6(2)10)9(13)14;/h4,6-8H,1,5,10-11H2,2-3H3,(H,13,14);1H.
What are the key properties of 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydrochloride?
3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydrochloride has a molecular weight of 237.73 g/mol, XLogP of 0.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydrochloride is sourced from PubChem (CID 87743954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).