(2E)-N-(3-aminopropyl)-3,7-dimethylocta-2,6-dienamide

C13H24N2O — CID 60168428

IUPAC(2E)-N-(3-aminopropyl)-3,7-dimethylocta-2,6-dienamide
SMILESCC(=CCC/C(=C/C(=O)NCCCN)/C)C
InChIInChI=1S/C13H24N2O/c1-11(2)6-4-7-12(3)10-13(16)15-9-5-8-14/h6,10H,4-5,7-9,14H2,1-3H3,(H,15,16)/b12-10+
InChIKeyNTSYFSQEWWKRRK-ZRDIBKRKSA-N
MW224.34 g/mol
LogP2.30
Rot. Bonds7

About (2E)-N-(3-aminopropyl)-3,7-dimethylocta-2,6-dienamide

(2E)-N-(3-aminopropyl)-3,7-dimethylocta-2,6-dienamide (PubChem CID 60168428) has the molecular formula C13H24N2O and a molecular weight of 224.34 g/mol. Its IUPAC name is (2E)-N-(3-aminopropyl)-3,7-dimethylocta-2,6-dienamide.

Molecular Properties

Compound Name(2E)-N-(3-aminopropyl)-3,7-dimethylocta-2,6-dienamide
PubChem CID60168428
Molecular FormulaC13H24N2O
Molecular Weight224.34 g/mol
Exact Mass224.19
IUPAC Name(2E)-N-(3-aminopropyl)-3,7-dimethylocta-2,6-dienamide
SMILESCC(=CCC/C(=C/C(=O)NCCCN)/C)C
InChIInChI=1S/C13H24N2O/c1-11(2)6-4-7-12(3)10-13(16)15-9-5-8-14/h6,10H,4-5,7-9,14H2,1-3H3,(H,15,16)/b12-10+
InChIKeyNTSYFSQEWWKRRK-ZRDIBKRKSA-N
XLogP2.30
TPSA55.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity263

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 52.30
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(3-aminopropyl)-3,7-dimethylocta-2,6-dienamide?
The IUPAC name of (2E)-N-(3-aminopropyl)-3,7-dimethylocta-2,6-dienamide (CID 60168428) is (2E)-N-(3-aminopropyl)-3,7-dimethylocta-2,6-dienamide.
What is the SMILES notation for (2E)-N-(3-aminopropyl)-3,7-dimethylocta-2,6-dienamide?
The canonical SMILES for (2E)-N-(3-aminopropyl)-3,7-dimethylocta-2,6-dienamide is CC(=CCC/C(=C/C(=O)NCCCN)/C)C.
What is the InChIKey of (2E)-N-(3-aminopropyl)-3,7-dimethylocta-2,6-dienamide?
The InChIKey is NTSYFSQEWWKRRK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H24N2O/c1-11(2)6-4-7-12(3)10-13(16)15-9-5-8-14/h6,10H,4-5,7-9,14H2,1-3H3,(H,15,16)/b12-10+.
What are the key properties of (2E)-N-(3-aminopropyl)-3,7-dimethylocta-2,6-dienamide?
(2E)-N-(3-aminopropyl)-3,7-dimethylocta-2,6-dienamide has a molecular weight of 224.34 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(3-aminopropyl)-3,7-dimethylocta-2,6-dienamide is sourced from PubChem (CID 60168428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).