2,3-dimethyl-1-(propylamino)but-3-en-2-ol

C9H19NO — CID 79177774

IUPAC2,3-dimethyl-1-(propylamino)but-3-en-2-ol
SMILESC=C(C)C(C)(O)CNCCC
InChIInChI=1S/C9H19NO/c1-5-6-10-7-9(4,11)8(2)3/h10-11H,2,5-7H2,1,3-4H3
InChIKeyILVAYVDMSSKQFM-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.31
Rot. Bonds5

About 2,3-dimethyl-1-(propylamino)but-3-en-2-ol

2,3-dimethyl-1-(propylamino)but-3-en-2-ol (PubChem CID 79177774) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is 2,3-dimethyl-1-(propylamino)but-3-en-2-ol.

Molecular Properties

Compound Name2,3-dimethyl-1-(propylamino)but-3-en-2-ol
PubChem CID79177774
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name2,3-dimethyl-1-(propylamino)but-3-en-2-ol
SMILESC=C(C)C(C)(O)CNCCC
InChIInChI=1S/C9H19NO/c1-5-6-10-7-9(4,11)8(2)3/h10-11H,2,5-7H2,1,3-4H3
InChIKeyILVAYVDMSSKQFM-UHFFFAOYSA-N
XLogP1.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.31
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 2,3-dimethyl-1-(propylamino)but-3-en-2-ol?
The IUPAC name of 2,3-dimethyl-1-(propylamino)but-3-en-2-ol (CID 79177774) is 2,3-dimethyl-1-(propylamino)but-3-en-2-ol.
What is the SMILES notation for 2,3-dimethyl-1-(propylamino)but-3-en-2-ol?
The canonical SMILES for 2,3-dimethyl-1-(propylamino)but-3-en-2-ol is C=C(C)C(C)(O)CNCCC.
What is the InChIKey of 2,3-dimethyl-1-(propylamino)but-3-en-2-ol?
The InChIKey is ILVAYVDMSSKQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO/c1-5-6-10-7-9(4,11)8(2)3/h10-11H,2,5-7H2,1,3-4H3.
What are the key properties of 2,3-dimethyl-1-(propylamino)but-3-en-2-ol?
2,3-dimethyl-1-(propylamino)but-3-en-2-ol has a molecular weight of 157.26 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-(propylamino)but-3-en-2-ol is sourced from PubChem (CID 79177774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).