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

C9H19NO — CID 79179087

IUPAC3-methyl-1-(2-methylpropylamino)but-3-en-2-ol
SMILESC=C(C)C(O)CNCC(C)C
InChIInChI=1S/C9H19NO/c1-7(2)5-10-6-9(11)8(3)4/h7,9-11H,3,5-6H2,1-2,4H3
InChIKeySPYCNTQZORHOBY-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.17
Rot. Bonds5

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

3-methyl-1-(2-methylpropylamino)but-3-en-2-ol (PubChem CID 79179087) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropylamino)but-3-en-2-ol.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropylamino)but-3-en-2-ol
PubChem CID79179087
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name3-methyl-1-(2-methylpropylamino)but-3-en-2-ol
SMILESC=C(C)C(O)CNCC(C)C
InChIInChI=1S/C9H19NO/c1-7(2)5-10-6-9(11)8(3)4/h7,9-11H,3,5-6H2,1-2,4H3
InChIKeySPYCNTQZORHOBY-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-methyl-1-(2-methylpropylamino)but-3-en-2-ol?
The IUPAC name of 3-methyl-1-(2-methylpropylamino)but-3-en-2-ol (CID 79179087) is 3-methyl-1-(2-methylpropylamino)but-3-en-2-ol.
What is the SMILES notation for 3-methyl-1-(2-methylpropylamino)but-3-en-2-ol?
The canonical SMILES for 3-methyl-1-(2-methylpropylamino)but-3-en-2-ol is C=C(C)C(O)CNCC(C)C.
What is the InChIKey of 3-methyl-1-(2-methylpropylamino)but-3-en-2-ol?
The InChIKey is SPYCNTQZORHOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO/c1-7(2)5-10-6-9(11)8(3)4/h7,9-11H,3,5-6H2,1-2,4H3.
What are the key properties of 3-methyl-1-(2-methylpropylamino)but-3-en-2-ol?
3-methyl-1-(2-methylpropylamino)but-3-en-2-ol has a molecular weight of 157.26 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropylamino)but-3-en-2-ol is sourced from PubChem (CID 79179087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).