N-(3-methylsulfinylbutyl)-1-prop-2-ynylpiperidin-4-amine

C13H24N2OS — CID 115894458

IUPACN-(3-methylsulfinylbutyl)-1-prop-2-ynylpiperidin-4-amine
SMILESC#CCN1CCC(NCCC(C)S(C)=O)CC1
InChIInChI=1S/C13H24N2OS/c1-4-9-15-10-6-13(7-11-15)14-8-5-12(2)17(3)16/h1,12-14H,5-11H2,2-3H3
InChIKeyIPGZORJPOAEMQP-UHFFFAOYSA-N
MW256.41 g/mol
LogP0.83
Rot. Bonds6

About N-(3-methylsulfinylbutyl)-1-prop-2-ynylpiperidin-4-amine

N-(3-methylsulfinylbutyl)-1-prop-2-ynylpiperidin-4-amine (PubChem CID 115894458) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is N-(3-methylsulfinylbutyl)-1-prop-2-ynylpiperidin-4-amine.

Molecular Properties

Compound NameN-(3-methylsulfinylbutyl)-1-prop-2-ynylpiperidin-4-amine
PubChem CID115894458
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC NameN-(3-methylsulfinylbutyl)-1-prop-2-ynylpiperidin-4-amine
SMILESC#CCN1CCC(NCCC(C)S(C)=O)CC1
InChIInChI=1S/C13H24N2OS/c1-4-9-15-10-6-13(7-11-15)14-8-5-12(2)17(3)16/h1,12-14H,5-11H2,2-3H3
InChIKeyIPGZORJPOAEMQP-UHFFFAOYSA-N
XLogP0.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylsulfinylpropyl)-1-prop-2-ynylpiperidin-4-amine
CID 115721039
N-(3-methylsulfinylbutyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 115901511
N-[2-(2-methylpropoxy)ethyl]-1-prop-2-ynylpiperidin-4-amine
CID 115713726
N-[2-(4-methylpiperazin-1-yl)ethyl]-1-prop-2-ynylpiperidin-4-amine
CID 54860858
N-(2-ethylsulfonylethyl)-1-prop-2-ynylpiperidin-4-amine
CID 103780977
2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethanol
CID 43774102
N-[(1-propan-2-ylcyclopropyl)methyl]-1-prop-2-ynylpiperidin-4-amine
CID 103903238
N-(3-ethoxypropyl)-1-prop-2-ynylpiperidin-4-amine
CID 43765302
N-[2-(2,2-difluoroethoxy)ethyl]-1-prop-2-ynylpiperidin-4-amine
CID 103082637
N-but-2-ynyl-1-prop-2-ynylpiperidin-4-amine
CID 115896868
1-[(1-prop-2-ynylpiperidin-4-yl)amino]pentan-2-ol
CID 115719377
N-(2-phenoxyethyl)-1-prop-2-ynylpiperidin-4-amine
CID 55013087

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfinylbutyl)-1-prop-2-ynylpiperidin-4-amine?
The IUPAC name of N-(3-methylsulfinylbutyl)-1-prop-2-ynylpiperidin-4-amine (CID 115894458) is N-(3-methylsulfinylbutyl)-1-prop-2-ynylpiperidin-4-amine.
What is the SMILES notation for N-(3-methylsulfinylbutyl)-1-prop-2-ynylpiperidin-4-amine?
The canonical SMILES for N-(3-methylsulfinylbutyl)-1-prop-2-ynylpiperidin-4-amine is C#CCN1CCC(NCCC(C)S(C)=O)CC1.
What is the InChIKey of N-(3-methylsulfinylbutyl)-1-prop-2-ynylpiperidin-4-amine?
The InChIKey is IPGZORJPOAEMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-4-9-15-10-6-13(7-11-15)14-8-5-12(2)17(3)16/h1,12-14H,5-11H2,2-3H3.
What are the key properties of N-(3-methylsulfinylbutyl)-1-prop-2-ynylpiperidin-4-amine?
N-(3-methylsulfinylbutyl)-1-prop-2-ynylpiperidin-4-amine has a molecular weight of 256.41 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfinylbutyl)-1-prop-2-ynylpiperidin-4-amine is sourced from PubChem (CID 115894458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).