(2E)-N-butylhepta-2,6-dien-1-amine;ethane

C13H27N — CID 142257705

IUPAC(2E)-N-butylhepta-2,6-dien-1-amine;ethane
SMILESC=CCC/C=C/CNCCCC.CC
InChIInChI=1S/C11H21N.C2H6/c1-3-5-7-8-9-11-12-10-6-4-2;1-2/h3,8-9,12H,1,4-7,10-11H2,2H3;1-2H3/b9-8+;
InChIKeyCTKKWWGRKIHUIB-HRNDJLQDSA-N
MW197.37 g/mol
LogP3.92
Rot. Bonds8

About (2E)-N-butylhepta-2,6-dien-1-amine;ethane

(2E)-N-butylhepta-2,6-dien-1-amine;ethane (PubChem CID 142257705) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is (2E)-N-butylhepta-2,6-dien-1-amine;ethane.

Molecular Properties

Compound Name(2E)-N-butylhepta-2,6-dien-1-amine;ethane
PubChem CID142257705
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC Name(2E)-N-butylhepta-2,6-dien-1-amine;ethane
SMILESC=CCC/C=C/CNCCCC.CC
InChIInChI=1S/C11H21N.C2H6/c1-3-5-7-8-9-11-12-10-6-4-2;1-2/h3,8-9,12H,1,4-7,10-11H2,2H3;1-2H3/b9-8+;
InChIKeyCTKKWWGRKIHUIB-HRNDJLQDSA-N
XLogP3.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E)-N-butylhepta-2,6-dien-1-amine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-N-butylhepta-2,6-dien-1-amine;ethane?
The IUPAC name of (2E)-N-butylhepta-2,6-dien-1-amine;ethane (CID 142257705) is (2E)-N-butylhepta-2,6-dien-1-amine;ethane.
What is the SMILES notation for (2E)-N-butylhepta-2,6-dien-1-amine;ethane?
The canonical SMILES for (2E)-N-butylhepta-2,6-dien-1-amine;ethane is C=CCC/C=C/CNCCCC.CC.
What is the InChIKey of (2E)-N-butylhepta-2,6-dien-1-amine;ethane?
The InChIKey is CTKKWWGRKIHUIB-HRNDJLQDSA-N. The full InChI is InChI=1S/C11H21N.C2H6/c1-3-5-7-8-9-11-12-10-6-4-2;1-2/h3,8-9,12H,1,4-7,10-11H2,2H3;1-2H3/b9-8+;.
What are the key properties of (2E)-N-butylhepta-2,6-dien-1-amine;ethane?
(2E)-N-butylhepta-2,6-dien-1-amine;ethane has a molecular weight of 197.37 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-butylhepta-2,6-dien-1-amine;ethane is sourced from PubChem (CID 142257705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).