5-methoxy-3,8-dimethylnona-3,5,7-trien-1-amine

C12H21NO — CID 90796927

IUPAC5-methoxy-3,8-dimethylnona-3,5,7-trien-1-amine
SMILESCOC(C=C(C)CCN)=CC=C(C)C
InChIInChI=1S/C12H21NO/c1-10(2)5-6-12(14-4)9-11(3)7-8-13/h5-6,9H,7-8,13H2,1-4H3
InChIKeyWRQPKIKHKRKBDS-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.78
Rot. Bonds5

About 5-methoxy-3,8-dimethylnona-3,5,7-trien-1-amine

5-methoxy-3,8-dimethylnona-3,5,7-trien-1-amine (PubChem CID 90796927) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 5-methoxy-3,8-dimethylnona-3,5,7-trien-1-amine.

Molecular Properties

Compound Name5-methoxy-3,8-dimethylnona-3,5,7-trien-1-amine
PubChem CID90796927
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name5-methoxy-3,8-dimethylnona-3,5,7-trien-1-amine
SMILESCOC(C=C(C)CCN)=CC=C(C)C
InChIInChI=1S/C12H21NO/c1-10(2)5-6-12(14-4)9-11(3)7-8-13/h5-6,9H,7-8,13H2,1-4H3
InChIKeyWRQPKIKHKRKBDS-UHFFFAOYSA-N
XLogP2.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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 5-methoxy-3,8-dimethylnona-3,5,7-trien-1-amine?
The IUPAC name of 5-methoxy-3,8-dimethylnona-3,5,7-trien-1-amine (CID 90796927) is 5-methoxy-3,8-dimethylnona-3,5,7-trien-1-amine.
What is the SMILES notation for 5-methoxy-3,8-dimethylnona-3,5,7-trien-1-amine?
The canonical SMILES for 5-methoxy-3,8-dimethylnona-3,5,7-trien-1-amine is COC(C=C(C)CCN)=CC=C(C)C.
What is the InChIKey of 5-methoxy-3,8-dimethylnona-3,5,7-trien-1-amine?
The InChIKey is WRQPKIKHKRKBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(2)5-6-12(14-4)9-11(3)7-8-13/h5-6,9H,7-8,13H2,1-4H3.
What are the key properties of 5-methoxy-3,8-dimethylnona-3,5,7-trien-1-amine?
5-methoxy-3,8-dimethylnona-3,5,7-trien-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,8-dimethylnona-3,5,7-trien-1-amine is sourced from PubChem (CID 90796927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).