3-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxypropan-1-amine

C13H26N2O — CID 79735063

IUPAC3-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxypropan-1-amine
SMILESCC(C)=CCN1CCC(OCCCN)CC1
InChIInChI=1S/C13H26N2O/c1-12(2)4-8-15-9-5-13(6-10-15)16-11-3-7-14/h4,13H,3,5-11,14H2,1-2H3
InChIKeyUVKUIHKJTBAEDF-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.78
Rot. Bonds6

About 3-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxypropan-1-amine

3-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxypropan-1-amine (PubChem CID 79735063) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxypropan-1-amine
PubChem CID79735063
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name3-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxypropan-1-amine
SMILESCC(C)=CCN1CCC(OCCCN)CC1
InChIInChI=1S/C13H26N2O/c1-12(2)4-8-15-9-5-13(6-10-15)16-11-3-7-14/h4,13H,3,5-11,14H2,1-2H3
InChIKeyUVKUIHKJTBAEDF-UHFFFAOYSA-N
XLogP1.78
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxypropan-1-amine (CID 79735063) is 3-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxypropan-1-amine is CC(C)=CCN1CCC(OCCCN)CC1.
What is the InChIKey of 3-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxypropan-1-amine?
The InChIKey is UVKUIHKJTBAEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-12(2)4-8-15-9-5-13(6-10-15)16-11-3-7-14/h4,13H,3,5-11,14H2,1-2H3.
What are the key properties of 3-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxypropan-1-amine?
3-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxypropan-1-amine has a molecular weight of 226.36 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 79735063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).