N-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine

C16H25N — CID 114097394

IUPACN-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine
SMILESCC#CCCC(NCC)C1C2C3CCC(C3)C21
InChIInChI=1S/C16H25N/c1-3-5-6-7-13(17-4-2)16-14-11-8-9-12(10-11)15(14)16/h11-17H,4,6-10H2,1-2H3
InChIKeyIOIWSDXCTBJTKH-UHFFFAOYSA-N
MW231.38 g/mol
LogP3.06
Rot. Bonds5

About N-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine

N-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine (PubChem CID 114097394) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is N-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine
PubChem CID114097394
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC NameN-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine
SMILESCC#CCCC(NCC)C1C2C3CCC(C3)C21
InChIInChI=1S/C16H25N/c1-3-5-6-7-13(17-4-2)16-14-11-8-9-12(10-11)15(14)16/h11-17H,4,6-10H2,1-2H3
InChIKeyIOIWSDXCTBJTKH-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine?
The IUPAC name of N-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine (CID 114097394) is N-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine.
What is the SMILES notation for N-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine?
The canonical SMILES for N-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine is CC#CCCC(NCC)C1C2C3CCC(C3)C21.
What is the InChIKey of N-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine?
The InChIKey is IOIWSDXCTBJTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N/c1-3-5-6-7-13(17-4-2)16-14-11-8-9-12(10-11)15(14)16/h11-17H,4,6-10H2,1-2H3.
What are the key properties of N-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine?
N-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine has a molecular weight of 231.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine is sourced from PubChem (CID 114097394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).