4-methyl-5-(1-methylsulfonylpiperidin-3-yl)-N-propan-2-ylpent-3-en-1-amine

C15H30N2O2S — CID 79621903

IUPAC4-methyl-5-(1-methylsulfonylpiperidin-3-yl)-N-propan-2-ylpent-3-en-1-amine
SMILESCC(=CCCNC(C)C)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C15H30N2O2S/c1-13(2)16-9-5-7-14(3)11-15-8-6-10-17(12-15)20(4,18)19/h7,13,15-16H,5-6,8-12H2,1-4H3
InChIKeyKOOFDYLQTHJUIB-UHFFFAOYSA-N
MW302.48 g/mol
LogP2.38
Rot. Bonds7

About 4-methyl-5-(1-methylsulfonylpiperidin-3-yl)-N-propan-2-ylpent-3-en-1-amine

4-methyl-5-(1-methylsulfonylpiperidin-3-yl)-N-propan-2-ylpent-3-en-1-amine (PubChem CID 79621903) has the molecular formula C15H30N2O2S and a molecular weight of 302.48 g/mol. Its IUPAC name is 4-methyl-5-(1-methylsulfonylpiperidin-3-yl)-N-propan-2-ylpent-3-en-1-amine.

Molecular Properties

Compound Name4-methyl-5-(1-methylsulfonylpiperidin-3-yl)-N-propan-2-ylpent-3-en-1-amine
PubChem CID79621903
Molecular FormulaC15H30N2O2S
Molecular Weight302.48 g/mol
Exact Mass302.20
IUPAC Name4-methyl-5-(1-methylsulfonylpiperidin-3-yl)-N-propan-2-ylpent-3-en-1-amine
SMILESCC(=CCCNC(C)C)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C15H30N2O2S/c1-13(2)16-9-5-7-14(3)11-15-8-6-10-17(12-15)20(4,18)19/h7,13,15-16H,5-6,8-12H2,1-4H3
InChIKeyKOOFDYLQTHJUIB-UHFFFAOYSA-N
XLogP2.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-methyl-5-(1-methylsulfonylpiperidin-3-yl)-N-propan-2-ylpent-3-en-1-amine?
The IUPAC name of 4-methyl-5-(1-methylsulfonylpiperidin-3-yl)-N-propan-2-ylpent-3-en-1-amine (CID 79621903) is 4-methyl-5-(1-methylsulfonylpiperidin-3-yl)-N-propan-2-ylpent-3-en-1-amine.
What is the SMILES notation for 4-methyl-5-(1-methylsulfonylpiperidin-3-yl)-N-propan-2-ylpent-3-en-1-amine?
The canonical SMILES for 4-methyl-5-(1-methylsulfonylpiperidin-3-yl)-N-propan-2-ylpent-3-en-1-amine is CC(=CCCNC(C)C)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 4-methyl-5-(1-methylsulfonylpiperidin-3-yl)-N-propan-2-ylpent-3-en-1-amine?
The InChIKey is KOOFDYLQTHJUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2S/c1-13(2)16-9-5-7-14(3)11-15-8-6-10-17(12-15)20(4,18)19/h7,13,15-16H,5-6,8-12H2,1-4H3.
What are the key properties of 4-methyl-5-(1-methylsulfonylpiperidin-3-yl)-N-propan-2-ylpent-3-en-1-amine?
4-methyl-5-(1-methylsulfonylpiperidin-3-yl)-N-propan-2-ylpent-3-en-1-amine has a molecular weight of 302.48 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(1-methylsulfonylpiperidin-3-yl)-N-propan-2-ylpent-3-en-1-amine is sourced from PubChem (CID 79621903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).