(1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine

C8H13NO — CID 89205984

IUPAC(1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine
SMILESC=C/C(OC)=C(C)\C=C/N
InChIInChI=1S/C8H13NO/c1-4-8(10-3)7(2)5-6-9/h4-6H,1,9H2,2-3H3/b6-5-,8-7+
InChIKeyXZAAILGKQZYGDE-IGTJQSIKSA-N
MW139.20 g/mol
LogP1.57
Rot. Bonds3

About (1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine

(1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine (PubChem CID 89205984) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine
PubChem CID89205984
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine
SMILESC=C/C(OC)=C(C)\C=C/N
InChIInChI=1S/C8H13NO/c1-4-8(10-3)7(2)5-6-9/h4-6H,1,9H2,2-3H3/b6-5-,8-7+
InChIKeyXZAAILGKQZYGDE-IGTJQSIKSA-N
XLogP1.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.57
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 (1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine (CID 89205984) is (1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine is C=C/C(OC)=C(C)\C=C/N.
What is the InChIKey of (1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine?
The InChIKey is XZAAILGKQZYGDE-IGTJQSIKSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-8(10-3)7(2)5-6-9/h4-6H,1,9H2,2-3H3/b6-5-,8-7+.
What are the key properties of (1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine?
(1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine has a molecular weight of 139.20 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine is sourced from PubChem (CID 89205984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).