(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]pent-4-en-1-ol;dihydrochloride

C11H26Cl2N2O2 — CID 90665153

IUPAC(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]pent-4-en-1-ol;dihydrochloride
SMILESC=CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl
InChIInChI=1S/C11H24N2O2.2ClH/c1-3-5-11(9-15)13-7-6-12-10(4-2)8-14;;/h3,10-15H,1,4-9H2,2H3;2*1H/t10-,11-;;/m0../s1
InChIKeyPQBOJCLNVVBLBB-ULEGLUPFSA-N
MW289.25 g/mol
LogP0.72
Rot. Bonds10

About (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]pent-4-en-1-ol;dihydrochloride

(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]pent-4-en-1-ol;dihydrochloride (PubChem CID 90665153) has the molecular formula C11H26Cl2N2O2 and a molecular weight of 289.25 g/mol. Its IUPAC name is (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]pent-4-en-1-ol;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]pent-4-en-1-ol;dihydrochloride
PubChem CID90665153
Molecular FormulaC11H26Cl2N2O2
Molecular Weight289.25 g/mol
Exact Mass288.14
IUPAC Name(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]pent-4-en-1-ol;dihydrochloride
SMILESC=CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl
InChIInChI=1S/C11H24N2O2.2ClH/c1-3-5-11(9-15)13-7-6-12-10(4-2)8-14;;/h3,10-15H,1,4-9H2,2H3;2*1H/t10-,11-;;/m0../s1
InChIKeyPQBOJCLNVVBLBB-ULEGLUPFSA-N
XLogP0.72
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]pent-4-en-1-ol;dihydrochloride?
The IUPAC name of (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]pent-4-en-1-ol;dihydrochloride (CID 90665153) is (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]pent-4-en-1-ol;dihydrochloride.
What is the SMILES notation for (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]pent-4-en-1-ol;dihydrochloride?
The canonical SMILES for (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]pent-4-en-1-ol;dihydrochloride is C=CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl.
What is the InChIKey of (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]pent-4-en-1-ol;dihydrochloride?
The InChIKey is PQBOJCLNVVBLBB-ULEGLUPFSA-N. The full InChI is InChI=1S/C11H24N2O2.2ClH/c1-3-5-11(9-15)13-7-6-12-10(4-2)8-14;;/h3,10-15H,1,4-9H2,2H3;2*1H/t10-,11-;;/m0../s1.
What are the key properties of (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]pent-4-en-1-ol;dihydrochloride?
(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]pent-4-en-1-ol;dihydrochloride has a molecular weight of 289.25 g/mol, XLogP of 0.72, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]pent-4-en-1-ol;dihydrochloride is sourced from PubChem (CID 90665153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).