(3E)-4-methoxy-N-methylhexa-1,3,5-trien-2-amine

C8H13NO — CID 142872840

IUPAC(3E)-4-methoxy-N-methylhexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)NC)OC
InChIInChI=1S/C8H13NO/c1-5-8(10-4)6-7(2)9-3/h5-6,9H,1-2H2,3-4H3/b8-6+
InChIKeyMRZISCMHMOJJRZ-SOFGYWHQSA-N
MW139.20 g/mol
LogP1.44
Rot. Bonds4

About (3E)-4-methoxy-N-methylhexa-1,3,5-trien-2-amine

(3E)-4-methoxy-N-methylhexa-1,3,5-trien-2-amine (PubChem CID 142872840) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (3E)-4-methoxy-N-methylhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-4-methoxy-N-methylhexa-1,3,5-trien-2-amine
PubChem CID142872840
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(3E)-4-methoxy-N-methylhexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)NC)OC
InChIInChI=1S/C8H13NO/c1-5-8(10-4)6-7(2)9-3/h5-6,9H,1-2H2,3-4H3/b8-6+
InChIKeyMRZISCMHMOJJRZ-SOFGYWHQSA-N
XLogP1.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.44
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)-4-methoxy-N-methylhexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-4-methoxy-N-methylhexa-1,3,5-trien-2-amine (CID 142872840) is (3E)-4-methoxy-N-methylhexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-4-methoxy-N-methylhexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-4-methoxy-N-methylhexa-1,3,5-trien-2-amine is C=C/C(=C\C(=C)NC)OC.
What is the InChIKey of (3E)-4-methoxy-N-methylhexa-1,3,5-trien-2-amine?
The InChIKey is MRZISCMHMOJJRZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H13NO/c1-5-8(10-4)6-7(2)9-3/h5-6,9H,1-2H2,3-4H3/b8-6+.
What are the key properties of (3E)-4-methoxy-N-methylhexa-1,3,5-trien-2-amine?
(3E)-4-methoxy-N-methylhexa-1,3,5-trien-2-amine has a molecular weight of 139.20 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-methoxy-N-methylhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 142872840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).