1-[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxypropan-2-amine

C12H21NO — CID 168886572

IUPAC1-[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxypropan-2-amine
SMILESC=C(OCC(C)N)/C(C)=C\C=C/CC
InChIInChI=1S/C12H21NO/c1-5-6-7-8-10(2)12(4)14-9-11(3)13/h6-8,11H,4-5,9,13H2,1-3H3/b7-6-,10-8-
InChIKeyWMNIQGXXDRSZBI-INZNQPOWSA-N
MW195.31 g/mol
LogP2.78
Rot. Bonds6

About 1-[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxypropan-2-amine

1-[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxypropan-2-amine (PubChem CID 168886572) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxypropan-2-amine.

Molecular Properties

Compound Name1-[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxypropan-2-amine
PubChem CID168886572
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxypropan-2-amine
SMILESC=C(OCC(C)N)/C(C)=C\C=C/CC
InChIInChI=1S/C12H21NO/c1-5-6-7-8-10(2)12(4)14-9-11(3)13/h6-8,11H,4-5,9,13H2,1-3H3/b7-6-,10-8-
InChIKeyWMNIQGXXDRSZBI-INZNQPOWSA-N
XLogP2.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxypropan-2-amine?
The IUPAC name of 1-[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxypropan-2-amine (CID 168886572) is 1-[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxypropan-2-amine.
What is the SMILES notation for 1-[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxypropan-2-amine?
The canonical SMILES for 1-[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxypropan-2-amine is C=C(OCC(C)N)/C(C)=C\C=C/CC.
What is the InChIKey of 1-[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxypropan-2-amine?
The InChIKey is WMNIQGXXDRSZBI-INZNQPOWSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-6-7-8-10(2)12(4)14-9-11(3)13/h6-8,11H,4-5,9,13H2,1-3H3/b7-6-,10-8-.
What are the key properties of 1-[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxypropan-2-amine?
1-[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxypropan-2-amine has a molecular weight of 195.31 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxypropan-2-amine is sourced from PubChem (CID 168886572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).