(1Z,3Z,5E)-5-(2-iodopropoxy)-2-methylhepta-1,3,5-trien-1-amine

C11H18INO — CID 130225061

IUPAC(1Z,3Z,5E)-5-(2-iodopropoxy)-2-methylhepta-1,3,5-trien-1-amine
SMILESC/C=C(\C=C/C(C)=C\N)OCC(C)I
InChIInChI=1S/C11H18INO/c1-4-11(14-8-10(3)12)6-5-9(2)7-13/h4-7,10H,8,13H2,1-3H3/b6-5-,9-7-,11-4+
InChIKeyVCZWHACTRJMAKP-JOYFPLKLSA-N
MW307.18 g/mol
LogP3.15
Rot. Bonds5

About (1Z,3Z,5E)-5-(2-iodopropoxy)-2-methylhepta-1,3,5-trien-1-amine

(1Z,3Z,5E)-5-(2-iodopropoxy)-2-methylhepta-1,3,5-trien-1-amine (PubChem CID 130225061) has the molecular formula C11H18INO and a molecular weight of 307.18 g/mol. Its IUPAC name is (1Z,3Z,5E)-5-(2-iodopropoxy)-2-methylhepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3Z,5E)-5-(2-iodopropoxy)-2-methylhepta-1,3,5-trien-1-amine
PubChem CID130225061
Molecular FormulaC11H18INO
Molecular Weight307.18 g/mol
Exact Mass307.04
IUPAC Name(1Z,3Z,5E)-5-(2-iodopropoxy)-2-methylhepta-1,3,5-trien-1-amine
SMILESC/C=C(\C=C/C(C)=C\N)OCC(C)I
InChIInChI=1S/C11H18INO/c1-4-11(14-8-10(3)12)6-5-9(2)7-13/h4-7,10H,8,13H2,1-3H3/b6-5-,9-7-,11-4+
InChIKeyVCZWHACTRJMAKP-JOYFPLKLSA-N
XLogP3.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z,5E)-5-(2-iodopropoxy)-2-methylhepta-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3Z,5E)-5-(2-iodopropoxy)-2-methylhepta-1,3,5-trien-1-amine (CID 130225061) is (1Z,3Z,5E)-5-(2-iodopropoxy)-2-methylhepta-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3Z,5E)-5-(2-iodopropoxy)-2-methylhepta-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3Z,5E)-5-(2-iodopropoxy)-2-methylhepta-1,3,5-trien-1-amine is C/C=C(\C=C/C(C)=C\N)OCC(C)I.
What is the InChIKey of (1Z,3Z,5E)-5-(2-iodopropoxy)-2-methylhepta-1,3,5-trien-1-amine?
The InChIKey is VCZWHACTRJMAKP-JOYFPLKLSA-N. The full InChI is InChI=1S/C11H18INO/c1-4-11(14-8-10(3)12)6-5-9(2)7-13/h4-7,10H,8,13H2,1-3H3/b6-5-,9-7-,11-4+.
What are the key properties of (1Z,3Z,5E)-5-(2-iodopropoxy)-2-methylhepta-1,3,5-trien-1-amine?
(1Z,3Z,5E)-5-(2-iodopropoxy)-2-methylhepta-1,3,5-trien-1-amine has a molecular weight of 307.18 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z,5E)-5-(2-iodopropoxy)-2-methylhepta-1,3,5-trien-1-amine is sourced from PubChem (CID 130225061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).