(3E)-6-methylhepta-3,5-dien-1-yn-3-amine

C8H11N — CID 167215613

IUPAC(3E)-6-methylhepta-3,5-dien-1-yn-3-amine
SMILESC#C/C(N)=C\C=C(C)C
InChIInChI=1S/C8H11N/c1-4-8(9)6-5-7(2)3/h1,5-6H,9H2,2-3H3/b8-6+
InChIKeyDFYUQEGMLSZHGP-SOFGYWHQSA-N
MW121.18 g/mol
LogP1.43
Rot. Bonds1

About (3E)-6-methylhepta-3,5-dien-1-yn-3-amine

(3E)-6-methylhepta-3,5-dien-1-yn-3-amine (PubChem CID 167215613) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is (3E)-6-methylhepta-3,5-dien-1-yn-3-amine.

Molecular Properties

Compound Name(3E)-6-methylhepta-3,5-dien-1-yn-3-amine
PubChem CID167215613
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name(3E)-6-methylhepta-3,5-dien-1-yn-3-amine
SMILESC#C/C(N)=C\C=C(C)C
InChIInChI=1S/C8H11N/c1-4-8(9)6-5-7(2)3/h1,5-6H,9H2,2-3H3/b8-6+
InChIKeyDFYUQEGMLSZHGP-SOFGYWHQSA-N
XLogP1.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-methylhepta-3,5-dien-1-yn-3-amine?
The IUPAC name of (3E)-6-methylhepta-3,5-dien-1-yn-3-amine (CID 167215613) is (3E)-6-methylhepta-3,5-dien-1-yn-3-amine.
What is the SMILES notation for (3E)-6-methylhepta-3,5-dien-1-yn-3-amine?
The canonical SMILES for (3E)-6-methylhepta-3,5-dien-1-yn-3-amine is C#C/C(N)=C\C=C(C)C.
What is the InChIKey of (3E)-6-methylhepta-3,5-dien-1-yn-3-amine?
The InChIKey is DFYUQEGMLSZHGP-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H11N/c1-4-8(9)6-5-7(2)3/h1,5-6H,9H2,2-3H3/b8-6+.
What are the key properties of (3E)-6-methylhepta-3,5-dien-1-yn-3-amine?
(3E)-6-methylhepta-3,5-dien-1-yn-3-amine has a molecular weight of 121.18 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-methylhepta-3,5-dien-1-yn-3-amine is sourced from PubChem (CID 167215613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).