1-N-[(Z)-octadec-9-enyl]propane-1,2-diamine

C21H44N2 — CID 87594581

IUPAC1-N-[(Z)-octadec-9-enyl]propane-1,2-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCNCC(C)N
InChIInChI=1S/C21H44N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-21(2)22/h10-11,21,23H,3-9,12-20,22H2,1-2H3/b11-10-
InChIKeyYVLLFYIFMKAGCT-KHPPLWFESA-N
MW324.60 g/mol
LogP5.96
Rot. Bonds18

About 1-N-[(Z)-octadec-9-enyl]propane-1,2-diamine

1-N-[(Z)-octadec-9-enyl]propane-1,2-diamine (PubChem CID 87594581) has the molecular formula C21H44N2 and a molecular weight of 324.60 g/mol. Its IUPAC name is 1-N-[(Z)-octadec-9-enyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(Z)-octadec-9-enyl]propane-1,2-diamine
PubChem CID87594581
Molecular FormulaC21H44N2
Molecular Weight324.60 g/mol
Exact Mass324.35
IUPAC Name1-N-[(Z)-octadec-9-enyl]propane-1,2-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCNCC(C)N
InChIInChI=1S/C21H44N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-21(2)22/h10-11,21,23H,3-9,12-20,22H2,1-2H3/b11-10-
InChIKeyYVLLFYIFMKAGCT-KHPPLWFESA-N
XLogP5.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.60
LogP ≤ 55.96
H-Bond Donors ≤ 52
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 1-N-[(Z)-octadec-9-enyl]propane-1,2-diamine?
The IUPAC name of 1-N-[(Z)-octadec-9-enyl]propane-1,2-diamine (CID 87594581) is 1-N-[(Z)-octadec-9-enyl]propane-1,2-diamine.
What is the SMILES notation for 1-N-[(Z)-octadec-9-enyl]propane-1,2-diamine?
The canonical SMILES for 1-N-[(Z)-octadec-9-enyl]propane-1,2-diamine is CCCCCCCC/C=C\CCCCCCCCNCC(C)N.
What is the InChIKey of 1-N-[(Z)-octadec-9-enyl]propane-1,2-diamine?
The InChIKey is YVLLFYIFMKAGCT-KHPPLWFESA-N. The full InChI is InChI=1S/C21H44N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-21(2)22/h10-11,21,23H,3-9,12-20,22H2,1-2H3/b11-10-.
What are the key properties of 1-N-[(Z)-octadec-9-enyl]propane-1,2-diamine?
1-N-[(Z)-octadec-9-enyl]propane-1,2-diamine has a molecular weight of 324.60 g/mol, XLogP of 5.96, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(Z)-octadec-9-enyl]propane-1,2-diamine is sourced from PubChem (CID 87594581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).