(2S)-2-[2-[[(2S)-1-hydroxybut-3-en-2-yl]amino]ethylamino]butan-1-ol

C10H22N2O2 — CID 170454897

IUPAC(2S)-2-[2-[[(2S)-1-hydroxybut-3-en-2-yl]amino]ethylamino]butan-1-ol
SMILESC=C[C@@H](CO)NCCN[C@@H](CC)CO
InChIInChI=1S/C10H22N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h3,9-14H,1,4-8H2,2H3/t9-,10-/m0/s1
InChIKeyJLIFYZAMXBQNPK-UWVGGRQHSA-N
MW202.30 g/mol
LogP-0.52
Rot. Bonds9

About (2S)-2-[2-[[(2S)-1-hydroxybut-3-en-2-yl]amino]ethylamino]butan-1-ol

(2S)-2-[2-[[(2S)-1-hydroxybut-3-en-2-yl]amino]ethylamino]butan-1-ol (PubChem CID 170454897) has the molecular formula C10H22N2O2 and a molecular weight of 202.30 g/mol. Its IUPAC name is (2S)-2-[2-[[(2S)-1-hydroxybut-3-en-2-yl]amino]ethylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[2-[[(2S)-1-hydroxybut-3-en-2-yl]amino]ethylamino]butan-1-ol
PubChem CID170454897
Molecular FormulaC10H22N2O2
Molecular Weight202.30 g/mol
Exact Mass202.17
IUPAC Name(2S)-2-[2-[[(2S)-1-hydroxybut-3-en-2-yl]amino]ethylamino]butan-1-ol
SMILESC=C[C@@H](CO)NCCN[C@@H](CC)CO
InChIInChI=1S/C10H22N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h3,9-14H,1,4-8H2,2H3/t9-,10-/m0/s1
InChIKeyJLIFYZAMXBQNPK-UWVGGRQHSA-N
XLogP-0.52
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 5-0.52
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-hydroxybut-3-en-2-yl]amino]ethylamino]butan-1-ol?
The IUPAC name of (2S)-2-[2-[[(2S)-1-hydroxybut-3-en-2-yl]amino]ethylamino]butan-1-ol (CID 170454897) is (2S)-2-[2-[[(2S)-1-hydroxybut-3-en-2-yl]amino]ethylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[2-[[(2S)-1-hydroxybut-3-en-2-yl]amino]ethylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[2-[[(2S)-1-hydroxybut-3-en-2-yl]amino]ethylamino]butan-1-ol is C=C[C@@H](CO)NCCN[C@@H](CC)CO.
What is the InChIKey of (2S)-2-[2-[[(2S)-1-hydroxybut-3-en-2-yl]amino]ethylamino]butan-1-ol?
The InChIKey is JLIFYZAMXBQNPK-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H22N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h3,9-14H,1,4-8H2,2H3/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[2-[[(2S)-1-hydroxybut-3-en-2-yl]amino]ethylamino]butan-1-ol?
(2S)-2-[2-[[(2S)-1-hydroxybut-3-en-2-yl]amino]ethylamino]butan-1-ol has a molecular weight of 202.30 g/mol, XLogP of -0.52, 9 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-hydroxybut-3-en-2-yl]amino]ethylamino]butan-1-ol is sourced from PubChem (CID 170454897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).