4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-2-ol

C14H27NO — CID 22761212

IUPAC4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-2-ol
SMILESCC(C)=CCC/C(C)=C/CNCCC(C)O
InChIInChI=1S/C14H27NO/c1-12(2)6-5-7-13(3)8-10-15-11-9-14(4)16/h6,8,14-16H,5,7,9-11H2,1-4H3/b13-8+
InChIKeyCQEQKCUCILJZGI-MDWZMJQESA-N
MW225.38 g/mol
LogP3.04
Rot. Bonds8

About 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-2-ol

4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-2-ol (PubChem CID 22761212) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-2-ol.

Molecular Properties

Compound Name4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-2-ol
PubChem CID22761212
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-2-ol
SMILESCC(C)=CCC/C(C)=C/CNCCC(C)O
InChIInChI=1S/C14H27NO/c1-12(2)6-5-7-13(3)8-10-15-11-9-14(4)16/h6,8,14-16H,5,7,9-11H2,1-4H3/b13-8+
InChIKeyCQEQKCUCILJZGI-MDWZMJQESA-N
XLogP3.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.04
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'}

Analyze 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-2-ol?
The IUPAC name of 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-2-ol (CID 22761212) is 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-2-ol.
What is the SMILES notation for 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-2-ol?
The canonical SMILES for 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-2-ol is CC(C)=CCC/C(C)=C/CNCCC(C)O.
What is the InChIKey of 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-2-ol?
The InChIKey is CQEQKCUCILJZGI-MDWZMJQESA-N. The full InChI is InChI=1S/C14H27NO/c1-12(2)6-5-7-13(3)8-10-15-11-9-14(4)16/h6,8,14-16H,5,7,9-11H2,1-4H3/b13-8+.
What are the key properties of 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-2-ol?
4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-2-ol has a molecular weight of 225.38 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]butan-2-ol is sourced from PubChem (CID 22761212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).