3-(octadec-3-enylideneamino)propan-1-amine

C21H42N2 — CID 57133410

IUPAC3-(octadec-3-enylideneamino)propan-1-amine
SMILESCCCCCCCCCCCCCCC=CC/C=N/CCCN
InChIInChI=1S/C21H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h15-16,20H,2-14,17-19,21-22H2,1H3/b16-15?,23-20+
InChIKeyXOIUEQSFOXTRNL-WMLVNXGXSA-N
MW322.58 g/mol
LogP6.44
Rot. Bonds18

About 3-(octadec-3-enylideneamino)propan-1-amine

3-(octadec-3-enylideneamino)propan-1-amine (PubChem CID 57133410) has the molecular formula C21H42N2 and a molecular weight of 322.58 g/mol. Its IUPAC name is 3-(octadec-3-enylideneamino)propan-1-amine.

Molecular Properties

Compound Name3-(octadec-3-enylideneamino)propan-1-amine
PubChem CID57133410
Molecular FormulaC21H42N2
Molecular Weight322.58 g/mol
Exact Mass322.33
IUPAC Name3-(octadec-3-enylideneamino)propan-1-amine
SMILESCCCCCCCCCCCCCCC=CC/C=N/CCCN
InChIInChI=1S/C21H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h15-16,20H,2-14,17-19,21-22H2,1H3/b16-15?,23-20+
InChIKeyXOIUEQSFOXTRNL-WMLVNXGXSA-N
XLogP6.44
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(octadec-3-enylideneamino)propan-1-amine?
The IUPAC name of 3-(octadec-3-enylideneamino)propan-1-amine (CID 57133410) is 3-(octadec-3-enylideneamino)propan-1-amine.
What is the SMILES notation for 3-(octadec-3-enylideneamino)propan-1-amine?
The canonical SMILES for 3-(octadec-3-enylideneamino)propan-1-amine is CCCCCCCCCCCCCCC=CC/C=N/CCCN.
What is the InChIKey of 3-(octadec-3-enylideneamino)propan-1-amine?
The InChIKey is XOIUEQSFOXTRNL-WMLVNXGXSA-N. The full InChI is InChI=1S/C21H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h15-16,20H,2-14,17-19,21-22H2,1H3/b16-15?,23-20+.
What are the key properties of 3-(octadec-3-enylideneamino)propan-1-amine?
3-(octadec-3-enylideneamino)propan-1-amine has a molecular weight of 322.58 g/mol, XLogP of 6.44, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octadec-3-enylideneamino)propan-1-amine is sourced from PubChem (CID 57133410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).