(1E,3E)-4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-methylhepta-1,3,5-trien-1-amine

C13H19NO — CID 89214840

IUPAC(1E,3E)-4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-methylhepta-1,3,5-trien-1-amine
SMILESC=C/C=C\OC/C(C=C(C)C)=C/C=C/N
InChIInChI=1S/C13H19NO/c1-4-5-9-15-11-13(7-6-8-14)10-12(2)3/h4-10H,1,11,14H2,2-3H3/b8-6+,9-5-,13-7+
InChIKeyXYEMTWSHVQFRIW-KWKKJDPRSA-N
MW205.30 g/mol
LogP3.07
Rot. Bonds6

About (1E,3E)-4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-methylhepta-1,3,5-trien-1-amine

(1E,3E)-4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-methylhepta-1,3,5-trien-1-amine (PubChem CID 89214840) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (1E,3E)-4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-methylhepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3E)-4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-methylhepta-1,3,5-trien-1-amine
PubChem CID89214840
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(1E,3E)-4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-methylhepta-1,3,5-trien-1-amine
SMILESC=C/C=C\OC/C(C=C(C)C)=C/C=C/N
InChIInChI=1S/C13H19NO/c1-4-5-9-15-11-13(7-6-8-14)10-12(2)3/h4-10H,1,11,14H2,2-3H3/b8-6+,9-5-,13-7+
InChIKeyXYEMTWSHVQFRIW-KWKKJDPRSA-N
XLogP3.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.07
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 (1E,3E)-4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-methylhepta-1,3,5-trien-1-amine?
The IUPAC name of (1E,3E)-4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-methylhepta-1,3,5-trien-1-amine (CID 89214840) is (1E,3E)-4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-methylhepta-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3E)-4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-methylhepta-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3E)-4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-methylhepta-1,3,5-trien-1-amine is C=C/C=C\OC/C(C=C(C)C)=C/C=C/N.
What is the InChIKey of (1E,3E)-4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-methylhepta-1,3,5-trien-1-amine?
The InChIKey is XYEMTWSHVQFRIW-KWKKJDPRSA-N. The full InChI is InChI=1S/C13H19NO/c1-4-5-9-15-11-13(7-6-8-14)10-12(2)3/h4-10H,1,11,14H2,2-3H3/b8-6+,9-5-,13-7+.
What are the key properties of (1E,3E)-4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-methylhepta-1,3,5-trien-1-amine?
(1E,3E)-4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-methylhepta-1,3,5-trien-1-amine has a molecular weight of 205.30 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-[[(1Z)-buta-1,3-dienoxy]methyl]-6-methylhepta-1,3,5-trien-1-amine is sourced from PubChem (CID 89214840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).