(3E)-6-methyl-N-(2-methylpropyl)hepta-1,3,5-trien-3-amine

C12H21N — CID 90227530

IUPAC(3E)-6-methyl-N-(2-methylpropyl)hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C=C(C)C)NCC(C)C
InChIInChI=1S/C12H21N/c1-6-12(8-7-10(2)3)13-9-11(4)5/h6-8,11,13H,1,9H2,2-5H3/b12-8+
InChIKeySNKLPWLRYAHGIR-XYOKQWHBSA-N
MW179.31 g/mol
LogP3.27
Rot. Bonds5

About (3E)-6-methyl-N-(2-methylpropyl)hepta-1,3,5-trien-3-amine

(3E)-6-methyl-N-(2-methylpropyl)hepta-1,3,5-trien-3-amine (PubChem CID 90227530) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (3E)-6-methyl-N-(2-methylpropyl)hepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E)-6-methyl-N-(2-methylpropyl)hepta-1,3,5-trien-3-amine
PubChem CID90227530
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(3E)-6-methyl-N-(2-methylpropyl)hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C=C(C)C)NCC(C)C
InChIInChI=1S/C12H21N/c1-6-12(8-7-10(2)3)13-9-11(4)5/h6-8,11,13H,1,9H2,2-5H3/b12-8+
InChIKeySNKLPWLRYAHGIR-XYOKQWHBSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.27
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)-6-methyl-N-(2-methylpropyl)hepta-1,3,5-trien-3-amine?
The IUPAC name of (3E)-6-methyl-N-(2-methylpropyl)hepta-1,3,5-trien-3-amine (CID 90227530) is (3E)-6-methyl-N-(2-methylpropyl)hepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E)-6-methyl-N-(2-methylpropyl)hepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E)-6-methyl-N-(2-methylpropyl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C=C(C)C)NCC(C)C.
What is the InChIKey of (3E)-6-methyl-N-(2-methylpropyl)hepta-1,3,5-trien-3-amine?
The InChIKey is SNKLPWLRYAHGIR-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H21N/c1-6-12(8-7-10(2)3)13-9-11(4)5/h6-8,11,13H,1,9H2,2-5H3/b12-8+.
What are the key properties of (3E)-6-methyl-N-(2-methylpropyl)hepta-1,3,5-trien-3-amine?
(3E)-6-methyl-N-(2-methylpropyl)hepta-1,3,5-trien-3-amine has a molecular weight of 179.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-methyl-N-(2-methylpropyl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 90227530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).