N-tert-butyl-4-methyl-5-(1-methylsulfonylpiperidin-3-yl)pent-3-en-1-amine

C16H32N2O2S — CID 79620422

IUPACN-tert-butyl-4-methyl-5-(1-methylsulfonylpiperidin-3-yl)pent-3-en-1-amine
SMILESCC(=CCCNC(C)(C)C)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C16H32N2O2S/c1-14(8-6-10-17-16(2,3)4)12-15-9-7-11-18(13-15)21(5,19)20/h8,15,17H,6-7,9-13H2,1-5H3
InChIKeyAAYAADDOSVGWEV-UHFFFAOYSA-N
MW316.51 g/mol
LogP2.77
Rot. Bonds6

About N-tert-butyl-4-methyl-5-(1-methylsulfonylpiperidin-3-yl)pent-3-en-1-amine

N-tert-butyl-4-methyl-5-(1-methylsulfonylpiperidin-3-yl)pent-3-en-1-amine (PubChem CID 79620422) has the molecular formula C16H32N2O2S and a molecular weight of 316.51 g/mol. Its IUPAC name is N-tert-butyl-4-methyl-5-(1-methylsulfonylpiperidin-3-yl)pent-3-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-methyl-5-(1-methylsulfonylpiperidin-3-yl)pent-3-en-1-amine
PubChem CID79620422
Molecular FormulaC16H32N2O2S
Molecular Weight316.51 g/mol
Exact Mass316.22
IUPAC NameN-tert-butyl-4-methyl-5-(1-methylsulfonylpiperidin-3-yl)pent-3-en-1-amine
SMILESCC(=CCCNC(C)(C)C)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C16H32N2O2S/c1-14(8-6-10-17-16(2,3)4)12-15-9-7-11-18(13-15)21(5,19)20/h8,15,17H,6-7,9-13H2,1-5H3
InChIKeyAAYAADDOSVGWEV-UHFFFAOYSA-N
XLogP2.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 52.77
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 N-tert-butyl-4-methyl-5-(1-methylsulfonylpiperidin-3-yl)pent-3-en-1-amine?
The IUPAC name of N-tert-butyl-4-methyl-5-(1-methylsulfonylpiperidin-3-yl)pent-3-en-1-amine (CID 79620422) is N-tert-butyl-4-methyl-5-(1-methylsulfonylpiperidin-3-yl)pent-3-en-1-amine.
What is the SMILES notation for N-tert-butyl-4-methyl-5-(1-methylsulfonylpiperidin-3-yl)pent-3-en-1-amine?
The canonical SMILES for N-tert-butyl-4-methyl-5-(1-methylsulfonylpiperidin-3-yl)pent-3-en-1-amine is CC(=CCCNC(C)(C)C)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of N-tert-butyl-4-methyl-5-(1-methylsulfonylpiperidin-3-yl)pent-3-en-1-amine?
The InChIKey is AAYAADDOSVGWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2S/c1-14(8-6-10-17-16(2,3)4)12-15-9-7-11-18(13-15)21(5,19)20/h8,15,17H,6-7,9-13H2,1-5H3.
What are the key properties of N-tert-butyl-4-methyl-5-(1-methylsulfonylpiperidin-3-yl)pent-3-en-1-amine?
N-tert-butyl-4-methyl-5-(1-methylsulfonylpiperidin-3-yl)pent-3-en-1-amine has a molecular weight of 316.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-methyl-5-(1-methylsulfonylpiperidin-3-yl)pent-3-en-1-amine is sourced from PubChem (CID 79620422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).