3-[(Z)-docos-13-enoxy]propan-1-amine

C25H51NO — CID 87630741

IUPAC3-[(Z)-docos-13-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOCCCN
InChIInChI=1S/C25H51NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25-22-23-26/h9-10H,2-8,11-26H2,1H3/b10-9-
InChIKeyFJXNBHACVNJABN-KTKRTIGZSA-N
MW381.69 g/mol
LogP7.95
Rot. Bonds23

About 3-[(Z)-docos-13-enoxy]propan-1-amine

3-[(Z)-docos-13-enoxy]propan-1-amine (PubChem CID 87630741) has the molecular formula C25H51NO and a molecular weight of 381.69 g/mol. Its IUPAC name is 3-[(Z)-docos-13-enoxy]propan-1-amine.

Molecular Properties

Compound Name3-[(Z)-docos-13-enoxy]propan-1-amine
PubChem CID87630741
Molecular FormulaC25H51NO
Molecular Weight381.69 g/mol
Exact Mass381.40
IUPAC Name3-[(Z)-docos-13-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOCCCN
InChIInChI=1S/C25H51NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25-22-23-26/h9-10H,2-8,11-26H2,1H3/b10-9-
InChIKeyFJXNBHACVNJABN-KTKRTIGZSA-N
XLogP7.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.69
LogP ≤ 57.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-docos-13-enoxy]propan-1-amine?
The IUPAC name of 3-[(Z)-docos-13-enoxy]propan-1-amine (CID 87630741) is 3-[(Z)-docos-13-enoxy]propan-1-amine.
What is the SMILES notation for 3-[(Z)-docos-13-enoxy]propan-1-amine?
The canonical SMILES for 3-[(Z)-docos-13-enoxy]propan-1-amine is CCCCCCCC/C=C\CCCCCCCCCCCCOCCCN.
What is the InChIKey of 3-[(Z)-docos-13-enoxy]propan-1-amine?
The InChIKey is FJXNBHACVNJABN-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H51NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25-22-23-26/h9-10H,2-8,11-26H2,1H3/b10-9-.
What are the key properties of 3-[(Z)-docos-13-enoxy]propan-1-amine?
3-[(Z)-docos-13-enoxy]propan-1-amine has a molecular weight of 381.69 g/mol, XLogP of 7.95, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-docos-13-enoxy]propan-1-amine is sourced from PubChem (CID 87630741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).