1-but-2-enyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C11H22N2O — CID 77111632

IUPAC1-but-2-enyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCC=CCN1CC(O)CC1CN(C)C
InChIInChI=1S/C11H22N2O/c1-4-5-6-13-9-11(14)7-10(13)8-12(2)3/h4-5,10-11,14H,6-9H2,1-3H3
InChIKeyCKWBAOCXCMZNRH-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.56
Rot. Bonds4

About 1-but-2-enyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-but-2-enyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 77111632) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-but-2-enyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-but-2-enyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID77111632
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name1-but-2-enyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCC=CCN1CC(O)CC1CN(C)C
InChIInChI=1S/C11H22N2O/c1-4-5-6-13-9-11(14)7-10(13)8-12(2)3/h4-5,10-11,14H,6-9H2,1-3H3
InChIKeyCKWBAOCXCMZNRH-UHFFFAOYSA-N
XLogP0.56
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.56
H-Bond Donors ≤ 51
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-but-2-enyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-but-2-enyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 77111632) is 1-but-2-enyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-but-2-enyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-but-2-enyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CC=CCN1CC(O)CC1CN(C)C.
What is the InChIKey of 1-but-2-enyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is CKWBAOCXCMZNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-4-5-6-13-9-11(14)7-10(13)8-12(2)3/h4-5,10-11,14H,6-9H2,1-3H3.
What are the key properties of 1-but-2-enyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-but-2-enyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 198.31 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 77111632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).