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

C8H17NO2 — CID 88659961

IUPAC1-[2-hydroxyethyl(methyl)amino]pent-4-en-2-ol
SMILESC=CCC(O)CN(C)CCO
InChIInChI=1S/C8H17NO2/c1-3-4-8(11)7-9(2)5-6-10/h3,8,10-11H,1,4-7H2,2H3
InChIKeyCANNMBKRSSSCCF-UHFFFAOYSA-N
MW159.23 g/mol
LogP-0.15
Rot. Bonds6

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

1-[2-hydroxyethyl(methyl)amino]pent-4-en-2-ol (PubChem CID 88659961) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-[2-hydroxyethyl(methyl)amino]pent-4-en-2-ol.

Molecular Properties

Compound Name1-[2-hydroxyethyl(methyl)amino]pent-4-en-2-ol
PubChem CID88659961
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name1-[2-hydroxyethyl(methyl)amino]pent-4-en-2-ol
SMILESC=CCC(O)CN(C)CCO
InChIInChI=1S/C8H17NO2/c1-3-4-8(11)7-9(2)5-6-10/h3,8,10-11H,1,4-7H2,2H3
InChIKeyCANNMBKRSSSCCF-UHFFFAOYSA-N
XLogP-0.15
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.15
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]pent-4-en-2-ol?
The IUPAC name of 1-[2-hydroxyethyl(methyl)amino]pent-4-en-2-ol (CID 88659961) is 1-[2-hydroxyethyl(methyl)amino]pent-4-en-2-ol.
What is the SMILES notation for 1-[2-hydroxyethyl(methyl)amino]pent-4-en-2-ol?
The canonical SMILES for 1-[2-hydroxyethyl(methyl)amino]pent-4-en-2-ol is C=CCC(O)CN(C)CCO.
What is the InChIKey of 1-[2-hydroxyethyl(methyl)amino]pent-4-en-2-ol?
The InChIKey is CANNMBKRSSSCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-3-4-8(11)7-9(2)5-6-10/h3,8,10-11H,1,4-7H2,2H3.
What are the key properties of 1-[2-hydroxyethyl(methyl)amino]pent-4-en-2-ol?
1-[2-hydroxyethyl(methyl)amino]pent-4-en-2-ol has a molecular weight of 159.23 g/mol, XLogP of -0.15, 6 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]pent-4-en-2-ol is sourced from PubChem (CID 88659961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).