N-[(1-but-3-en-2-ylpiperidin-3-yl)methyl]-2-methoxyethanamine

C13H26N2O — CID 63849538

IUPACN-[(1-but-3-en-2-ylpiperidin-3-yl)methyl]-2-methoxyethanamine
SMILESC=CC(C)N1CCCC(CNCCOC)C1
InChIInChI=1S/C13H26N2O/c1-4-12(2)15-8-5-6-13(11-15)10-14-7-9-16-3/h4,12-14H,1,5-11H2,2-3H3
InChIKeyPSNGRVURPVMTNH-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.51
Rot. Bonds7

About N-[(1-but-3-en-2-ylpiperidin-3-yl)methyl]-2-methoxyethanamine

N-[(1-but-3-en-2-ylpiperidin-3-yl)methyl]-2-methoxyethanamine (PubChem CID 63849538) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is N-[(1-but-3-en-2-ylpiperidin-3-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(1-but-3-en-2-ylpiperidin-3-yl)methyl]-2-methoxyethanamine
PubChem CID63849538
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC NameN-[(1-but-3-en-2-ylpiperidin-3-yl)methyl]-2-methoxyethanamine
SMILESC=CC(C)N1CCCC(CNCCOC)C1
InChIInChI=1S/C13H26N2O/c1-4-12(2)15-8-5-6-13(11-15)10-14-7-9-16-3/h4,12-14H,1,5-11H2,2-3H3
InChIKeyPSNGRVURPVMTNH-UHFFFAOYSA-N
XLogP1.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.51
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 N-[(1-but-3-en-2-ylpiperidin-3-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(1-but-3-en-2-ylpiperidin-3-yl)methyl]-2-methoxyethanamine (CID 63849538) is N-[(1-but-3-en-2-ylpiperidin-3-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(1-but-3-en-2-ylpiperidin-3-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(1-but-3-en-2-ylpiperidin-3-yl)methyl]-2-methoxyethanamine is C=CC(C)N1CCCC(CNCCOC)C1.
What is the InChIKey of N-[(1-but-3-en-2-ylpiperidin-3-yl)methyl]-2-methoxyethanamine?
The InChIKey is PSNGRVURPVMTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-4-12(2)15-8-5-6-13(11-15)10-14-7-9-16-3/h4,12-14H,1,5-11H2,2-3H3.
What are the key properties of N-[(1-but-3-en-2-ylpiperidin-3-yl)methyl]-2-methoxyethanamine?
N-[(1-but-3-en-2-ylpiperidin-3-yl)methyl]-2-methoxyethanamine has a molecular weight of 226.36 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-but-3-en-2-ylpiperidin-3-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 63849538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).