1-N'-[(E)-4-(oxan-4-yl)but-3-enyl]-1-N'-propylprop-2-ene-1,1-diamine

C15H28N2O — CID 130348446

IUPAC1-N'-[(E)-4-(oxan-4-yl)but-3-enyl]-1-N'-propylprop-2-ene-1,1-diamine
SMILESC=CC(N)N(CCC)CC/C=C/C1CCOCC1
InChIInChI=1S/C15H28N2O/c1-3-10-17(15(16)4-2)11-6-5-7-14-8-12-18-13-9-14/h4-5,7,14-15H,2-3,6,8-13,16H2,1H3/b7-5+
InChIKeyPLIGVWQTLKSJQV-FNORWQNLSA-N
MW252.40 g/mol
LogP2.54
Rot. Bonds8

About 1-N'-[(E)-4-(oxan-4-yl)but-3-enyl]-1-N'-propylprop-2-ene-1,1-diamine

1-N'-[(E)-4-(oxan-4-yl)but-3-enyl]-1-N'-propylprop-2-ene-1,1-diamine (PubChem CID 130348446) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-N'-[(E)-4-(oxan-4-yl)but-3-enyl]-1-N'-propylprop-2-ene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(E)-4-(oxan-4-yl)but-3-enyl]-1-N'-propylprop-2-ene-1,1-diamine
PubChem CID130348446
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name1-N'-[(E)-4-(oxan-4-yl)but-3-enyl]-1-N'-propylprop-2-ene-1,1-diamine
SMILESC=CC(N)N(CCC)CC/C=C/C1CCOCC1
InChIInChI=1S/C15H28N2O/c1-3-10-17(15(16)4-2)11-6-5-7-14-8-12-18-13-9-14/h4-5,7,14-15H,2-3,6,8-13,16H2,1H3/b7-5+
InChIKeyPLIGVWQTLKSJQV-FNORWQNLSA-N
XLogP2.54
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[(E)-4-(oxan-4-yl)but-3-enyl]-1-N'-propylprop-2-ene-1,1-diamine?
The IUPAC name of 1-N'-[(E)-4-(oxan-4-yl)but-3-enyl]-1-N'-propylprop-2-ene-1,1-diamine (CID 130348446) is 1-N'-[(E)-4-(oxan-4-yl)but-3-enyl]-1-N'-propylprop-2-ene-1,1-diamine.
What is the SMILES notation for 1-N'-[(E)-4-(oxan-4-yl)but-3-enyl]-1-N'-propylprop-2-ene-1,1-diamine?
The canonical SMILES for 1-N'-[(E)-4-(oxan-4-yl)but-3-enyl]-1-N'-propylprop-2-ene-1,1-diamine is C=CC(N)N(CCC)CC/C=C/C1CCOCC1.
What is the InChIKey of 1-N'-[(E)-4-(oxan-4-yl)but-3-enyl]-1-N'-propylprop-2-ene-1,1-diamine?
The InChIKey is PLIGVWQTLKSJQV-FNORWQNLSA-N. The full InChI is InChI=1S/C15H28N2O/c1-3-10-17(15(16)4-2)11-6-5-7-14-8-12-18-13-9-14/h4-5,7,14-15H,2-3,6,8-13,16H2,1H3/b7-5+.
What are the key properties of 1-N'-[(E)-4-(oxan-4-yl)but-3-enyl]-1-N'-propylprop-2-ene-1,1-diamine?
1-N'-[(E)-4-(oxan-4-yl)but-3-enyl]-1-N'-propylprop-2-ene-1,1-diamine has a molecular weight of 252.40 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(E)-4-(oxan-4-yl)but-3-enyl]-1-N'-propylprop-2-ene-1,1-diamine is sourced from PubChem (CID 130348446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).