N-(2-methylpropyl)-3-[(E)-tridec-3-enyl]oxiran-2-amine

C19H37NO — CID 155259031

IUPACN-(2-methylpropyl)-3-[(E)-tridec-3-enyl]oxiran-2-amine
SMILESCCCCCCCCC/C=C/CCC1OC1NCC(C)C
InChIInChI=1S/C19H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-19(21-18)20-16-17(2)3/h12-13,17-20H,4-11,14-16H2,1-3H3/b13-12+
InChIKeyKAFNJTGMDVDGLL-OUKQBFOZSA-N
MW295.51 g/mol
LogP5.43
Rot. Bonds14

About N-(2-methylpropyl)-3-[(E)-tridec-3-enyl]oxiran-2-amine

N-(2-methylpropyl)-3-[(E)-tridec-3-enyl]oxiran-2-amine (PubChem CID 155259031) has the molecular formula C19H37NO and a molecular weight of 295.51 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-[(E)-tridec-3-enyl]oxiran-2-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-[(E)-tridec-3-enyl]oxiran-2-amine
PubChem CID155259031
Molecular FormulaC19H37NO
Molecular Weight295.51 g/mol
Exact Mass295.29
IUPAC NameN-(2-methylpropyl)-3-[(E)-tridec-3-enyl]oxiran-2-amine
SMILESCCCCCCCCC/C=C/CCC1OC1NCC(C)C
InChIInChI=1S/C19H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-19(21-18)20-16-17(2)3/h12-13,17-20H,4-11,14-16H2,1-3H3/b13-12+
InChIKeyKAFNJTGMDVDGLL-OUKQBFOZSA-N
XLogP5.43
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.51
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-[(E)-tridec-3-enyl]oxiran-2-amine?
The IUPAC name of N-(2-methylpropyl)-3-[(E)-tridec-3-enyl]oxiran-2-amine (CID 155259031) is N-(2-methylpropyl)-3-[(E)-tridec-3-enyl]oxiran-2-amine.
What is the SMILES notation for N-(2-methylpropyl)-3-[(E)-tridec-3-enyl]oxiran-2-amine?
The canonical SMILES for N-(2-methylpropyl)-3-[(E)-tridec-3-enyl]oxiran-2-amine is CCCCCCCCC/C=C/CCC1OC1NCC(C)C.
What is the InChIKey of N-(2-methylpropyl)-3-[(E)-tridec-3-enyl]oxiran-2-amine?
The InChIKey is KAFNJTGMDVDGLL-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-19(21-18)20-16-17(2)3/h12-13,17-20H,4-11,14-16H2,1-3H3/b13-12+.
What are the key properties of N-(2-methylpropyl)-3-[(E)-tridec-3-enyl]oxiran-2-amine?
N-(2-methylpropyl)-3-[(E)-tridec-3-enyl]oxiran-2-amine has a molecular weight of 295.51 g/mol, XLogP of 5.43, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-[(E)-tridec-3-enyl]oxiran-2-amine is sourced from PubChem (CID 155259031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).