ethane;N-methyl-1-(4-pent-1-en-2-yl-1-bicyclo[2.2.2]octanyl)ethanamine

C18H35N — CID 143346060

IUPACethane;N-methyl-1-(4-pent-1-en-2-yl-1-bicyclo[2.2.2]octanyl)ethanamine
SMILESC=C(CCC)C12CCC(C(C)NC)(CC1)CC2.CC
InChIInChI=1S/C16H29N.C2H6/c1-5-6-13(2)15-7-10-16(11-8-15,12-9-15)14(3)17-4;1-2/h14,17H,2,5-12H2,1,3-4H3;1-2H3
InChIKeyYDWPIVTZRKFFDW-UHFFFAOYSA-N
MW265.48 g/mol
LogP5.32
Rot. Bonds5

About ethane;N-methyl-1-(4-pent-1-en-2-yl-1-bicyclo[2.2.2]octanyl)ethanamine

ethane;N-methyl-1-(4-pent-1-en-2-yl-1-bicyclo[2.2.2]octanyl)ethanamine (PubChem CID 143346060) has the molecular formula C18H35N and a molecular weight of 265.48 g/mol. Its IUPAC name is ethane;N-methyl-1-(4-pent-1-en-2-yl-1-bicyclo[2.2.2]octanyl)ethanamine.

Molecular Properties

Compound Nameethane;N-methyl-1-(4-pent-1-en-2-yl-1-bicyclo[2.2.2]octanyl)ethanamine
PubChem CID143346060
Molecular FormulaC18H35N
Molecular Weight265.48 g/mol
Exact Mass265.28
IUPAC Nameethane;N-methyl-1-(4-pent-1-en-2-yl-1-bicyclo[2.2.2]octanyl)ethanamine
SMILESC=C(CCC)C12CCC(C(C)NC)(CC1)CC2.CC
InChIInChI=1S/C16H29N.C2H6/c1-5-6-13(2)15-7-10-16(11-8-15,12-9-15)14(3)17-4;1-2/h14,17H,2,5-12H2,1,3-4H3;1-2H3
InChIKeyYDWPIVTZRKFFDW-UHFFFAOYSA-N
XLogP5.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-1-(4-pent-1-en-2-yl-1-bicyclo[2.2.2]octanyl)ethanamine?
The IUPAC name of ethane;N-methyl-1-(4-pent-1-en-2-yl-1-bicyclo[2.2.2]octanyl)ethanamine (CID 143346060) is ethane;N-methyl-1-(4-pent-1-en-2-yl-1-bicyclo[2.2.2]octanyl)ethanamine.
What is the SMILES notation for ethane;N-methyl-1-(4-pent-1-en-2-yl-1-bicyclo[2.2.2]octanyl)ethanamine?
The canonical SMILES for ethane;N-methyl-1-(4-pent-1-en-2-yl-1-bicyclo[2.2.2]octanyl)ethanamine is C=C(CCC)C12CCC(C(C)NC)(CC1)CC2.CC.
What is the InChIKey of ethane;N-methyl-1-(4-pent-1-en-2-yl-1-bicyclo[2.2.2]octanyl)ethanamine?
The InChIKey is YDWPIVTZRKFFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N.C2H6/c1-5-6-13(2)15-7-10-16(11-8-15,12-9-15)14(3)17-4;1-2/h14,17H,2,5-12H2,1,3-4H3;1-2H3.
What are the key properties of ethane;N-methyl-1-(4-pent-1-en-2-yl-1-bicyclo[2.2.2]octanyl)ethanamine?
ethane;N-methyl-1-(4-pent-1-en-2-yl-1-bicyclo[2.2.2]octanyl)ethanamine has a molecular weight of 265.48 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-1-(4-pent-1-en-2-yl-1-bicyclo[2.2.2]octanyl)ethanamine is sourced from PubChem (CID 143346060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).