(3E)-6-methoxy-4-methylhepta-1,3,6-trien-2-amine

C9H15NO — CID 155021818

IUPAC(3E)-6-methoxy-4-methylhepta-1,3,6-trien-2-amine
SMILESC=C(N)/C=C(\C)CC(=C)OC
InChIInChI=1S/C9H15NO/c1-7(5-8(2)10)6-9(3)11-4/h5H,2-3,6,10H2,1,4H3/b7-5+
InChIKeyWCJZLBDQXXCSPA-FNORWQNLSA-N
MW153.22 g/mol
LogP1.96
Rot. Bonds4

About (3E)-6-methoxy-4-methylhepta-1,3,6-trien-2-amine

(3E)-6-methoxy-4-methylhepta-1,3,6-trien-2-amine (PubChem CID 155021818) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (3E)-6-methoxy-4-methylhepta-1,3,6-trien-2-amine.

Molecular Properties

Compound Name(3E)-6-methoxy-4-methylhepta-1,3,6-trien-2-amine
PubChem CID155021818
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(3E)-6-methoxy-4-methylhepta-1,3,6-trien-2-amine
SMILESC=C(N)/C=C(\C)CC(=C)OC
InChIInChI=1S/C9H15NO/c1-7(5-8(2)10)6-9(3)11-4/h5H,2-3,6,10H2,1,4H3/b7-5+
InChIKeyWCJZLBDQXXCSPA-FNORWQNLSA-N
XLogP1.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.96
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 (3E)-6-methoxy-4-methylhepta-1,3,6-trien-2-amine?
The IUPAC name of (3E)-6-methoxy-4-methylhepta-1,3,6-trien-2-amine (CID 155021818) is (3E)-6-methoxy-4-methylhepta-1,3,6-trien-2-amine.
What is the SMILES notation for (3E)-6-methoxy-4-methylhepta-1,3,6-trien-2-amine?
The canonical SMILES for (3E)-6-methoxy-4-methylhepta-1,3,6-trien-2-amine is C=C(N)/C=C(\C)CC(=C)OC.
What is the InChIKey of (3E)-6-methoxy-4-methylhepta-1,3,6-trien-2-amine?
The InChIKey is WCJZLBDQXXCSPA-FNORWQNLSA-N. The full InChI is InChI=1S/C9H15NO/c1-7(5-8(2)10)6-9(3)11-4/h5H,2-3,6,10H2,1,4H3/b7-5+.
What are the key properties of (3E)-6-methoxy-4-methylhepta-1,3,6-trien-2-amine?
(3E)-6-methoxy-4-methylhepta-1,3,6-trien-2-amine has a molecular weight of 153.22 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-methoxy-4-methylhepta-1,3,6-trien-2-amine is sourced from PubChem (CID 155021818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).