(1Z,3E)-3-(azetidin-1-ylmethyl)-5-methylhexa-1,3,5-trien-1-amine

C11H18N2 — CID 88943306

IUPAC(1Z,3E)-3-(azetidin-1-ylmethyl)-5-methylhexa-1,3,5-trien-1-amine
SMILESC=C(C)/C=C(\C=C/N)CN1CCC1
InChIInChI=1S/C11H18N2/c1-10(2)8-11(4-5-12)9-13-6-3-7-13/h4-5,8H,1,3,6-7,9,12H2,2H3/b5-4-,11-8+
InChIKeyBSIYUFKDITWIQO-LGXSBLIVSA-N
MW178.28 g/mol
LogP1.67
Rot. Bonds4

About (1Z,3E)-3-(azetidin-1-ylmethyl)-5-methylhexa-1,3,5-trien-1-amine

(1Z,3E)-3-(azetidin-1-ylmethyl)-5-methylhexa-1,3,5-trien-1-amine (PubChem CID 88943306) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (1Z,3E)-3-(azetidin-1-ylmethyl)-5-methylhexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-3-(azetidin-1-ylmethyl)-5-methylhexa-1,3,5-trien-1-amine
PubChem CID88943306
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name(1Z,3E)-3-(azetidin-1-ylmethyl)-5-methylhexa-1,3,5-trien-1-amine
SMILESC=C(C)/C=C(\C=C/N)CN1CCC1
InChIInChI=1S/C11H18N2/c1-10(2)8-11(4-5-12)9-13-6-3-7-13/h4-5,8H,1,3,6-7,9,12H2,2H3/b5-4-,11-8+
InChIKeyBSIYUFKDITWIQO-LGXSBLIVSA-N
XLogP1.67
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-(azetidin-1-ylmethyl)-5-methylhexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E)-3-(azetidin-1-ylmethyl)-5-methylhexa-1,3,5-trien-1-amine (CID 88943306) is (1Z,3E)-3-(azetidin-1-ylmethyl)-5-methylhexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E)-3-(azetidin-1-ylmethyl)-5-methylhexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E)-3-(azetidin-1-ylmethyl)-5-methylhexa-1,3,5-trien-1-amine is C=C(C)/C=C(\C=C/N)CN1CCC1.
What is the InChIKey of (1Z,3E)-3-(azetidin-1-ylmethyl)-5-methylhexa-1,3,5-trien-1-amine?
The InChIKey is BSIYUFKDITWIQO-LGXSBLIVSA-N. The full InChI is InChI=1S/C11H18N2/c1-10(2)8-11(4-5-12)9-13-6-3-7-13/h4-5,8H,1,3,6-7,9,12H2,2H3/b5-4-,11-8+.
What are the key properties of (1Z,3E)-3-(azetidin-1-ylmethyl)-5-methylhexa-1,3,5-trien-1-amine?
(1Z,3E)-3-(azetidin-1-ylmethyl)-5-methylhexa-1,3,5-trien-1-amine has a molecular weight of 178.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-(azetidin-1-ylmethyl)-5-methylhexa-1,3,5-trien-1-amine is sourced from PubChem (CID 88943306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).