(3Z,5E)-6-(methylamino)-1-(propan-2-ylamino)octa-3,5-dien-1-ol

C12H24N2O — CID 89256473

IUPAC(3Z,5E)-6-(methylamino)-1-(propan-2-ylamino)octa-3,5-dien-1-ol
SMILESCC/C(=C\C=C/CC(O)NC(C)C)NC
InChIInChI=1S/C12H24N2O/c1-5-11(13-4)8-6-7-9-12(15)14-10(2)3/h6-8,10,12-15H,5,9H2,1-4H3/b7-6-,11-8+
InChIKeyRMIBTCBLHWDJOA-BQGCWICQSA-N
MW212.34 g/mol
LogP1.76
Rot. Bonds7

About (3Z,5E)-6-(methylamino)-1-(propan-2-ylamino)octa-3,5-dien-1-ol

(3Z,5E)-6-(methylamino)-1-(propan-2-ylamino)octa-3,5-dien-1-ol (PubChem CID 89256473) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is (3Z,5E)-6-(methylamino)-1-(propan-2-ylamino)octa-3,5-dien-1-ol.

Molecular Properties

Compound Name(3Z,5E)-6-(methylamino)-1-(propan-2-ylamino)octa-3,5-dien-1-ol
PubChem CID89256473
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name(3Z,5E)-6-(methylamino)-1-(propan-2-ylamino)octa-3,5-dien-1-ol
SMILESCC/C(=C\C=C/CC(O)NC(C)C)NC
InChIInChI=1S/C12H24N2O/c1-5-11(13-4)8-6-7-9-12(15)14-10(2)3/h6-8,10,12-15H,5,9H2,1-4H3/b7-6-,11-8+
InChIKeyRMIBTCBLHWDJOA-BQGCWICQSA-N
XLogP1.76
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-(methylamino)-1-(propan-2-ylamino)octa-3,5-dien-1-ol?
The IUPAC name of (3Z,5E)-6-(methylamino)-1-(propan-2-ylamino)octa-3,5-dien-1-ol (CID 89256473) is (3Z,5E)-6-(methylamino)-1-(propan-2-ylamino)octa-3,5-dien-1-ol.
What is the SMILES notation for (3Z,5E)-6-(methylamino)-1-(propan-2-ylamino)octa-3,5-dien-1-ol?
The canonical SMILES for (3Z,5E)-6-(methylamino)-1-(propan-2-ylamino)octa-3,5-dien-1-ol is CC/C(=C\C=C/CC(O)NC(C)C)NC.
What is the InChIKey of (3Z,5E)-6-(methylamino)-1-(propan-2-ylamino)octa-3,5-dien-1-ol?
The InChIKey is RMIBTCBLHWDJOA-BQGCWICQSA-N. The full InChI is InChI=1S/C12H24N2O/c1-5-11(13-4)8-6-7-9-12(15)14-10(2)3/h6-8,10,12-15H,5,9H2,1-4H3/b7-6-,11-8+.
What are the key properties of (3Z,5E)-6-(methylamino)-1-(propan-2-ylamino)octa-3,5-dien-1-ol?
(3Z,5E)-6-(methylamino)-1-(propan-2-ylamino)octa-3,5-dien-1-ol has a molecular weight of 212.34 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-(methylamino)-1-(propan-2-ylamino)octa-3,5-dien-1-ol is sourced from PubChem (CID 89256473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).