ethane;2-methylbut-2-ene;N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butan-1-amine

C20H44N2 — CID 142068127

IUPACethane;2-methylbut-2-ene;N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butan-1-amine
SMILESCC.CC=C(C)C.CCCCN(C)CCC1CCN(C)CC1
InChIInChI=1S/C13H28N2.C5H10.C2H6/c1-4-5-9-14(2)10-6-13-7-11-15(3)12-8-13;1-4-5(2)3;1-2/h13H,4-12H2,1-3H3;4H,1-3H3;1-2H3
InChIKeyQLYOCBVHJKAUFG-UHFFFAOYSA-N
MW312.59 g/mol
LogP5.45
Rot. Bonds6

About ethane;2-methylbut-2-ene;N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butan-1-amine

ethane;2-methylbut-2-ene;N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butan-1-amine (PubChem CID 142068127) has the molecular formula C20H44N2 and a molecular weight of 312.59 g/mol. Its IUPAC name is ethane;2-methylbut-2-ene;N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Nameethane;2-methylbut-2-ene;N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butan-1-amine
PubChem CID142068127
Molecular FormulaC20H44N2
Molecular Weight312.59 g/mol
Exact Mass312.35
IUPAC Nameethane;2-methylbut-2-ene;N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butan-1-amine
SMILESCC.CC=C(C)C.CCCCN(C)CCC1CCN(C)CC1
InChIInChI=1S/C13H28N2.C5H10.C2H6/c1-4-5-9-14(2)10-6-13-7-11-15(3)12-8-13;1-4-5(2)3;1-2/h13H,4-12H2,1-3H3;4H,1-3H3;1-2H3
InChIKeyQLYOCBVHJKAUFG-UHFFFAOYSA-N
XLogP5.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.59
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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;2-methylbut-2-ene;N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butan-1-amine?
The IUPAC name of ethane;2-methylbut-2-ene;N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butan-1-amine (CID 142068127) is ethane;2-methylbut-2-ene;N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butan-1-amine.
What is the SMILES notation for ethane;2-methylbut-2-ene;N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butan-1-amine?
The canonical SMILES for ethane;2-methylbut-2-ene;N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butan-1-amine is CC.CC=C(C)C.CCCCN(C)CCC1CCN(C)CC1.
What is the InChIKey of ethane;2-methylbut-2-ene;N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butan-1-amine?
The InChIKey is QLYOCBVHJKAUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2.C5H10.C2H6/c1-4-5-9-14(2)10-6-13-7-11-15(3)12-8-13;1-4-5(2)3;1-2/h13H,4-12H2,1-3H3;4H,1-3H3;1-2H3.
What are the key properties of ethane;2-methylbut-2-ene;N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butan-1-amine?
ethane;2-methylbut-2-ene;N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butan-1-amine has a molecular weight of 312.59 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbut-2-ene;N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butan-1-amine is sourced from PubChem (CID 142068127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).