4-[(E)-but-2-enoxy]-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

C14H23N5O — CID 80872622

IUPAC4-[(E)-but-2-enoxy]-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESC/C=C/COc1nc(NCCC)nc(N2CCCC2)n1
InChIInChI=1S/C14H23N5O/c1-3-5-11-20-14-17-12(15-8-4-2)16-13(18-14)19-9-6-7-10-19/h3,5H,4,6-11H2,1-2H3,(H,15,16,17,18)/b5-3+
InChIKeyHVKQKOPTWZRQHQ-HWKANZROSA-N
MW277.37 g/mol
LogP2.25
Rot. Bonds7

About 4-[(E)-but-2-enoxy]-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

4-[(E)-but-2-enoxy]-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 80872622) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-[(E)-but-2-enoxy]-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[(E)-but-2-enoxy]-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
PubChem CID80872622
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name4-[(E)-but-2-enoxy]-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESC/C=C/COc1nc(NCCC)nc(N2CCCC2)n1
InChIInChI=1S/C14H23N5O/c1-3-5-11-20-14-17-12(15-8-4-2)16-13(18-14)19-9-6-7-10-19/h3,5H,4,6-11H2,1-2H3,(H,15,16,17,18)/b5-3+
InChIKeyHVKQKOPTWZRQHQ-HWKANZROSA-N
XLogP2.25
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(E)-but-2-enoxy]-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[(E)-but-2-enoxy]-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 80872622) is 4-[(E)-but-2-enoxy]-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[(E)-but-2-enoxy]-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[(E)-but-2-enoxy]-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is C/C=C/COc1nc(NCCC)nc(N2CCCC2)n1.
What is the InChIKey of 4-[(E)-but-2-enoxy]-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is HVKQKOPTWZRQHQ-HWKANZROSA-N. The full InChI is InChI=1S/C14H23N5O/c1-3-5-11-20-14-17-12(15-8-4-2)16-13(18-14)19-9-6-7-10-19/h3,5H,4,6-11H2,1-2H3,(H,15,16,17,18)/b5-3+.
What are the key properties of 4-[(E)-but-2-enoxy]-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
4-[(E)-but-2-enoxy]-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 277.37 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enoxy]-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 80872622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).