3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine

C14H27N5O — CID 79736402

IUPAC3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine
SMILESCC(C)n1ncnc1CN1CCC(OCCCN)CC1
InChIInChI=1S/C14H27N5O/c1-12(2)19-14(16-11-17-19)10-18-7-4-13(5-8-18)20-9-3-6-15/h11-13H,3-10,15H2,1-2H3
InChIKeyPXXXLQDYAOEYBT-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.19
Rot. Bonds7

About 3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine

3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine (PubChem CID 79736402) has the molecular formula C14H27N5O and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine
PubChem CID79736402
Molecular FormulaC14H27N5O
Molecular Weight281.40 g/mol
Exact Mass281.22
IUPAC Name3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine
SMILESCC(C)n1ncnc1CN1CCC(OCCCN)CC1
InChIInChI=1S/C14H27N5O/c1-12(2)19-14(16-11-17-19)10-18-7-4-13(5-8-18)20-9-3-6-15/h11-13H,3-10,15H2,1-2H3
InChIKeyPXXXLQDYAOEYBT-UHFFFAOYSA-N
XLogP1.19
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine (CID 79736402) is 3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine is CC(C)n1ncnc1CN1CCC(OCCCN)CC1.
What is the InChIKey of 3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine?
The InChIKey is PXXXLQDYAOEYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O/c1-12(2)19-14(16-11-17-19)10-18-7-4-13(5-8-18)20-9-3-6-15/h11-13H,3-10,15H2,1-2H3.
What are the key properties of 3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine?
3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine has a molecular weight of 281.40 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 79736402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).