(1E)-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylhexa-1,5-dien-1-amine

C13H19N — CID 58121867

IUPAC(1E)-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylhexa-1,5-dien-1-amine
SMILESC=C/C=C(\C=C)N/C=C/CC(C)C=C
InChIInChI=1S/C13H19N/c1-5-9-13(7-3)14-11-8-10-12(4)6-2/h5-9,11-12,14H,1-3,10H2,4H3/b11-8+,13-9+
InChIKeyPNKJXSXUBARVIE-BLTLMDCKSA-N
MW189.30 g/mol
LogP3.56
Rot. Bonds7

About (1E)-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylhexa-1,5-dien-1-amine

(1E)-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylhexa-1,5-dien-1-amine (PubChem CID 58121867) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (1E)-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylhexa-1,5-dien-1-amine.

Molecular Properties

Compound Name(1E)-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylhexa-1,5-dien-1-amine
PubChem CID58121867
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(1E)-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylhexa-1,5-dien-1-amine
SMILESC=C/C=C(\C=C)N/C=C/CC(C)C=C
InChIInChI=1S/C13H19N/c1-5-9-13(7-3)14-11-8-10-12(4)6-2/h5-9,11-12,14H,1-3,10H2,4H3/b11-8+,13-9+
InChIKeyPNKJXSXUBARVIE-BLTLMDCKSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylhexa-1,5-dien-1-amine?
The IUPAC name of (1E)-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylhexa-1,5-dien-1-amine (CID 58121867) is (1E)-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylhexa-1,5-dien-1-amine.
What is the SMILES notation for (1E)-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylhexa-1,5-dien-1-amine?
The canonical SMILES for (1E)-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylhexa-1,5-dien-1-amine is C=C/C=C(\C=C)N/C=C/CC(C)C=C.
What is the InChIKey of (1E)-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylhexa-1,5-dien-1-amine?
The InChIKey is PNKJXSXUBARVIE-BLTLMDCKSA-N. The full InChI is InChI=1S/C13H19N/c1-5-9-13(7-3)14-11-8-10-12(4)6-2/h5-9,11-12,14H,1-3,10H2,4H3/b11-8+,13-9+.
What are the key properties of (1E)-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylhexa-1,5-dien-1-amine?
(1E)-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylhexa-1,5-dien-1-amine has a molecular weight of 189.30 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylhexa-1,5-dien-1-amine is sourced from PubChem (CID 58121867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).