(3E,5E)-N-butan-2-ylhepta-1,3,5-trien-2-amine

C11H19N — CID 88969833

IUPAC(3E,5E)-N-butan-2-ylhepta-1,3,5-trien-2-amine
SMILESC=C(/C=C/C=C/C)NC(C)CC
InChIInChI=1S/C11H19N/c1-5-7-8-9-11(4)12-10(3)6-2/h5,7-10,12H,4,6H2,1-3H3/b7-5+,9-8+
InChIKeyDWMWKSUVYSQLGF-ZIRGRKGMSA-N
MW165.28 g/mol
LogP3.02
Rot. Bonds5

About (3E,5E)-N-butan-2-ylhepta-1,3,5-trien-2-amine

(3E,5E)-N-butan-2-ylhepta-1,3,5-trien-2-amine (PubChem CID 88969833) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is (3E,5E)-N-butan-2-ylhepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E,5E)-N-butan-2-ylhepta-1,3,5-trien-2-amine
PubChem CID88969833
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name(3E,5E)-N-butan-2-ylhepta-1,3,5-trien-2-amine
SMILESC=C(/C=C/C=C/C)NC(C)CC
InChIInChI=1S/C11H19N/c1-5-7-8-9-11(4)12-10(3)6-2/h5,7-10,12H,4,6H2,1-3H3/b7-5+,9-8+
InChIKeyDWMWKSUVYSQLGF-ZIRGRKGMSA-N
XLogP3.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-butan-2-ylhepta-1,3,5-trien-2-amine?
The IUPAC name of (3E,5E)-N-butan-2-ylhepta-1,3,5-trien-2-amine (CID 88969833) is (3E,5E)-N-butan-2-ylhepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3E,5E)-N-butan-2-ylhepta-1,3,5-trien-2-amine?
The canonical SMILES for (3E,5E)-N-butan-2-ylhepta-1,3,5-trien-2-amine is C=C(/C=C/C=C/C)NC(C)CC.
What is the InChIKey of (3E,5E)-N-butan-2-ylhepta-1,3,5-trien-2-amine?
The InChIKey is DWMWKSUVYSQLGF-ZIRGRKGMSA-N. The full InChI is InChI=1S/C11H19N/c1-5-7-8-9-11(4)12-10(3)6-2/h5,7-10,12H,4,6H2,1-3H3/b7-5+,9-8+.
What are the key properties of (3E,5E)-N-butan-2-ylhepta-1,3,5-trien-2-amine?
(3E,5E)-N-butan-2-ylhepta-1,3,5-trien-2-amine has a molecular weight of 165.28 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-butan-2-ylhepta-1,3,5-trien-2-amine is sourced from PubChem (CID 88969833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).