1-[methyl-[(3E)-octa-3,7-dienyl]amino]ethanol

C11H21NO — CID 87095309

IUPAC1-[methyl-[(3E)-octa-3,7-dienyl]amino]ethanol
SMILESC=CCC/C=C/CCN(C)C(C)O
InChIInChI=1S/C11H21NO/c1-4-5-6-7-8-9-10-12(3)11(2)13/h4,7-8,11,13H,1,5-6,9-10H2,2-3H3/b8-7+
InChIKeyOOROMCVAGLZXKS-BQYQJAHWSA-N
MW183.29 g/mol
LogP2.17
Rot. Bonds7

About 1-[methyl-[(3E)-octa-3,7-dienyl]amino]ethanol

1-[methyl-[(3E)-octa-3,7-dienyl]amino]ethanol (PubChem CID 87095309) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 1-[methyl-[(3E)-octa-3,7-dienyl]amino]ethanol.

Molecular Properties

Compound Name1-[methyl-[(3E)-octa-3,7-dienyl]amino]ethanol
PubChem CID87095309
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name1-[methyl-[(3E)-octa-3,7-dienyl]amino]ethanol
SMILESC=CCC/C=C/CCN(C)C(C)O
InChIInChI=1S/C11H21NO/c1-4-5-6-7-8-9-10-12(3)11(2)13/h4,7-8,11,13H,1,5-6,9-10H2,2-3H3/b8-7+
InChIKeyOOROMCVAGLZXKS-BQYQJAHWSA-N
XLogP2.17
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[(3E)-octa-3,7-dienyl]amino]ethanol?
The IUPAC name of 1-[methyl-[(3E)-octa-3,7-dienyl]amino]ethanol (CID 87095309) is 1-[methyl-[(3E)-octa-3,7-dienyl]amino]ethanol.
What is the SMILES notation for 1-[methyl-[(3E)-octa-3,7-dienyl]amino]ethanol?
The canonical SMILES for 1-[methyl-[(3E)-octa-3,7-dienyl]amino]ethanol is C=CCC/C=C/CCN(C)C(C)O.
What is the InChIKey of 1-[methyl-[(3E)-octa-3,7-dienyl]amino]ethanol?
The InChIKey is OOROMCVAGLZXKS-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H21NO/c1-4-5-6-7-8-9-10-12(3)11(2)13/h4,7-8,11,13H,1,5-6,9-10H2,2-3H3/b8-7+.
What are the key properties of 1-[methyl-[(3E)-octa-3,7-dienyl]amino]ethanol?
1-[methyl-[(3E)-octa-3,7-dienyl]amino]ethanol has a molecular weight of 183.29 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[(3E)-octa-3,7-dienyl]amino]ethanol is sourced from PubChem (CID 87095309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).