3-methyl-1-(propylamino)but-3-en-2-ol

C8H17NO — CID 79178432

IUPAC3-methyl-1-(propylamino)but-3-en-2-ol
SMILESC=C(C)C(O)CNCCC
InChIInChI=1S/C8H17NO/c1-4-5-9-6-8(10)7(2)3/h8-10H,2,4-6H2,1,3H3
InChIKeyJBSSBDIZFHZLAV-UHFFFAOYSA-N
MW143.23 g/mol
LogP0.92
Rot. Bonds5

About 3-methyl-1-(propylamino)but-3-en-2-ol

3-methyl-1-(propylamino)but-3-en-2-ol (PubChem CID 79178432) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is 3-methyl-1-(propylamino)but-3-en-2-ol.

Molecular Properties

Compound Name3-methyl-1-(propylamino)but-3-en-2-ol
PubChem CID79178432
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name3-methyl-1-(propylamino)but-3-en-2-ol
SMILESC=C(C)C(O)CNCCC
InChIInChI=1S/C8H17NO/c1-4-5-9-6-8(10)7(2)3/h8-10H,2,4-6H2,1,3H3
InChIKeyJBSSBDIZFHZLAV-UHFFFAOYSA-N
XLogP0.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-methyl-1-(propylamino)but-3-en-2-ol?
The IUPAC name of 3-methyl-1-(propylamino)but-3-en-2-ol (CID 79178432) is 3-methyl-1-(propylamino)but-3-en-2-ol.
What is the SMILES notation for 3-methyl-1-(propylamino)but-3-en-2-ol?
The canonical SMILES for 3-methyl-1-(propylamino)but-3-en-2-ol is C=C(C)C(O)CNCCC.
What is the InChIKey of 3-methyl-1-(propylamino)but-3-en-2-ol?
The InChIKey is JBSSBDIZFHZLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO/c1-4-5-9-6-8(10)7(2)3/h8-10H,2,4-6H2,1,3H3.
What are the key properties of 3-methyl-1-(propylamino)but-3-en-2-ol?
3-methyl-1-(propylamino)but-3-en-2-ol has a molecular weight of 143.23 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(propylamino)but-3-en-2-ol is sourced from PubChem (CID 79178432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).