N'-[(E)-octadec-9-enyl]propane-1,3-diamine

C21H44N2 — CID 6365166

IUPACN'-[(E)-octadec-9-enyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C/CCCCCCCCNCCCN
InChIInChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-22H2,1H3/b10-9+
InChIKeyTUFJPPAQOXUHRI-MDZDMXLPSA-N
MW324.60 g/mol
LogP5.96
Rot. Bonds19

About N'-[(E)-octadec-9-enyl]propane-1,3-diamine

N'-[(E)-octadec-9-enyl]propane-1,3-diamine (PubChem CID 6365166) has the molecular formula C21H44N2 and a molecular weight of 324.60 g/mol. Its IUPAC name is N'-[(E)-octadec-9-enyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(E)-octadec-9-enyl]propane-1,3-diamine
PubChem CID6365166
Molecular FormulaC21H44N2
Molecular Weight324.60 g/mol
Exact Mass324.35
IUPAC NameN'-[(E)-octadec-9-enyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C/CCCCCCCCNCCCN
InChIInChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-22H2,1H3/b10-9+
InChIKeyTUFJPPAQOXUHRI-MDZDMXLPSA-N
XLogP5.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
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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Related Compounds

N'-[2-[2-[2-[2-[2-(octadec-9-enylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 154268370
N'-octadeca-9,12-dienyloctadecane-1,18-diamine
CID 91564749
(Z)-N-hexadecyloctadec-9-en-1-amine
CID 86624385
(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
CID 146653047
(E)-N-[(E)-heptadec-8-enyl]heptadec-8-en-1-amine
CID 162361236
N'-nonylpropane-1,3-diamine;hydrochloride
CID 170875320
N'-octadecylpropane-1,3-diamine;dihydrofluoride
CID 174890769
N'-oct-5-enylhexane-1,6-diamine
CID 90705008
N'-[3-(octadec-1-enylamino)propyl]propane-1,3-diamine
CID 173430140
(12Z,15Z)-N-[(11Z,14Z)-icosa-11,14-dienyl]henicosa-12,15-dien-1-amine
CID 129018541
(Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide
CID 10819608
N'-dodecylheptane-1,7-diamine
CID 122537296

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-octadec-9-enyl]propane-1,3-diamine?
The IUPAC name of N'-[(E)-octadec-9-enyl]propane-1,3-diamine (CID 6365166) is N'-[(E)-octadec-9-enyl]propane-1,3-diamine.
What is the SMILES notation for N'-[(E)-octadec-9-enyl]propane-1,3-diamine?
The canonical SMILES for N'-[(E)-octadec-9-enyl]propane-1,3-diamine is CCCCCCCC/C=C/CCCCCCCCNCCCN.
What is the InChIKey of N'-[(E)-octadec-9-enyl]propane-1,3-diamine?
The InChIKey is TUFJPPAQOXUHRI-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-22H2,1H3/b10-9+.
What are the key properties of N'-[(E)-octadec-9-enyl]propane-1,3-diamine?
N'-[(E)-octadec-9-enyl]propane-1,3-diamine has a molecular weight of 324.60 g/mol, XLogP of 5.96, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-octadec-9-enyl]propane-1,3-diamine is sourced from PubChem (CID 6365166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).