1-[2-hydroxyethyl(methyl)amino]hept-4-en-2-ol

C10H21NO2 — CID 123746106

IUPAC1-[2-hydroxyethyl(methyl)amino]hept-4-en-2-ol
SMILESCCC=CCC(O)CN(C)CCO
InChIInChI=1S/C10H21NO2/c1-3-4-5-6-10(13)9-11(2)7-8-12/h4-5,10,12-13H,3,6-9H2,1-2H3
InChIKeyYKMIBSOQNYBJFQ-UHFFFAOYSA-N
MW187.28 g/mol
LogP0.63
Rot. Bonds7

About 1-[2-hydroxyethyl(methyl)amino]hept-4-en-2-ol

1-[2-hydroxyethyl(methyl)amino]hept-4-en-2-ol (PubChem CID 123746106) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 1-[2-hydroxyethyl(methyl)amino]hept-4-en-2-ol.

Molecular Properties

Compound Name1-[2-hydroxyethyl(methyl)amino]hept-4-en-2-ol
PubChem CID123746106
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name1-[2-hydroxyethyl(methyl)amino]hept-4-en-2-ol
SMILESCCC=CCC(O)CN(C)CCO
InChIInChI=1S/C10H21NO2/c1-3-4-5-6-10(13)9-11(2)7-8-12/h4-5,10,12-13H,3,6-9H2,1-2H3
InChIKeyYKMIBSOQNYBJFQ-UHFFFAOYSA-N
XLogP0.63
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxyethyl(methyl)amino]hept-4-en-2-ol?
The IUPAC name of 1-[2-hydroxyethyl(methyl)amino]hept-4-en-2-ol (CID 123746106) is 1-[2-hydroxyethyl(methyl)amino]hept-4-en-2-ol.
What is the SMILES notation for 1-[2-hydroxyethyl(methyl)amino]hept-4-en-2-ol?
The canonical SMILES for 1-[2-hydroxyethyl(methyl)amino]hept-4-en-2-ol is CCC=CCC(O)CN(C)CCO.
What is the InChIKey of 1-[2-hydroxyethyl(methyl)amino]hept-4-en-2-ol?
The InChIKey is YKMIBSOQNYBJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-3-4-5-6-10(13)9-11(2)7-8-12/h4-5,10,12-13H,3,6-9H2,1-2H3.
What are the key properties of 1-[2-hydroxyethyl(methyl)amino]hept-4-en-2-ol?
1-[2-hydroxyethyl(methyl)amino]hept-4-en-2-ol has a molecular weight of 187.28 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxyethyl(methyl)amino]hept-4-en-2-ol is sourced from PubChem (CID 123746106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).