2-ethyl-N-(3-methylbut-2-enyl)hexan-1-amine

C13H27N — CID 103604722

IUPAC2-ethyl-N-(3-methylbut-2-enyl)hexan-1-amine
SMILESCCCCC(CC)CNCC=C(C)C
InChIInChI=1S/C13H27N/c1-5-7-8-13(6-2)11-14-10-9-12(3)4/h9,13-14H,5-8,10-11H2,1-4H3
InChIKeyOARBHJITOIXORQ-UHFFFAOYSA-N
MW197.37 g/mol
LogP3.76
Rot. Bonds8

About 2-ethyl-N-(3-methylbut-2-enyl)hexan-1-amine

2-ethyl-N-(3-methylbut-2-enyl)hexan-1-amine (PubChem CID 103604722) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is 2-ethyl-N-(3-methylbut-2-enyl)hexan-1-amine.

Molecular Properties

Compound Name2-ethyl-N-(3-methylbut-2-enyl)hexan-1-amine
PubChem CID103604722
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC Name2-ethyl-N-(3-methylbut-2-enyl)hexan-1-amine
SMILESCCCCC(CC)CNCC=C(C)C
InChIInChI=1S/C13H27N/c1-5-7-8-13(6-2)11-14-10-9-12(3)4/h9,13-14H,5-8,10-11H2,1-4H3
InChIKeyOARBHJITOIXORQ-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(3-methylbut-2-enyl)hexan-1-amine?
The IUPAC name of 2-ethyl-N-(3-methylbut-2-enyl)hexan-1-amine (CID 103604722) is 2-ethyl-N-(3-methylbut-2-enyl)hexan-1-amine.
What is the SMILES notation for 2-ethyl-N-(3-methylbut-2-enyl)hexan-1-amine?
The canonical SMILES for 2-ethyl-N-(3-methylbut-2-enyl)hexan-1-amine is CCCCC(CC)CNCC=C(C)C.
What is the InChIKey of 2-ethyl-N-(3-methylbut-2-enyl)hexan-1-amine?
The InChIKey is OARBHJITOIXORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N/c1-5-7-8-13(6-2)11-14-10-9-12(3)4/h9,13-14H,5-8,10-11H2,1-4H3.
What are the key properties of 2-ethyl-N-(3-methylbut-2-enyl)hexan-1-amine?
2-ethyl-N-(3-methylbut-2-enyl)hexan-1-amine has a molecular weight of 197.37 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(3-methylbut-2-enyl)hexan-1-amine is sourced from PubChem (CID 103604722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).