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

C12H22N2OS — CID 115721039

IUPACN-(3-methylsulfinylpropyl)-1-prop-2-ynylpiperidin-4-amine
SMILESC#CCN1CCC(NCCCS(C)=O)CC1
InChIInChI=1S/C12H22N2OS/c1-3-8-14-9-5-12(6-10-14)13-7-4-11-16(2)15/h1,12-13H,4-11H2,2H3
InChIKeyJNAHULULOMNOPY-UHFFFAOYSA-N
MW242.39 g/mol
LogP0.44
Rot. Bonds6

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

N-(3-methylsulfinylpropyl)-1-prop-2-ynylpiperidin-4-amine (PubChem CID 115721039) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is N-(3-methylsulfinylpropyl)-1-prop-2-ynylpiperidin-4-amine.

Molecular Properties

Compound NameN-(3-methylsulfinylpropyl)-1-prop-2-ynylpiperidin-4-amine
PubChem CID115721039
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC NameN-(3-methylsulfinylpropyl)-1-prop-2-ynylpiperidin-4-amine
SMILESC#CCN1CCC(NCCCS(C)=O)CC1
InChIInChI=1S/C12H22N2OS/c1-3-8-14-9-5-12(6-10-14)13-7-4-11-16(2)15/h1,12-13H,4-11H2,2H3
InChIKeyJNAHULULOMNOPY-UHFFFAOYSA-N
XLogP0.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-methylsulfinylpropyl)-1-prop-2-ynylpiperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methylsulfinylbutyl)-1-prop-2-ynylpiperidin-4-amine
CID 115894458
N-(3-ethoxypropyl)-1-prop-2-ynylpiperidin-4-amine
CID 43765302
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-[2-(2-methylpropoxy)ethyl]-1-prop-2-ynylpiperidin-4-amine
CID 115713726
N'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine
CID 43759235
N-(3-methylsulfinylpropyl)oxan-4-amine
CID 115654136
N-but-2-ynyl-1-prop-2-ynylpiperidin-4-amine
CID 115896868
N-(2-phenoxyethyl)-1-prop-2-ynylpiperidin-4-amine
CID 55013087
2-[(1-prop-2-ynylpiperidin-4-yl)amino]acetic acid
CID 43774231
N-[2-(2,2-difluoroethoxy)ethyl]-1-prop-2-ynylpiperidin-4-amine
CID 103082637

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfinylpropyl)-1-prop-2-ynylpiperidin-4-amine?
The IUPAC name of N-(3-methylsulfinylpropyl)-1-prop-2-ynylpiperidin-4-amine (CID 115721039) is N-(3-methylsulfinylpropyl)-1-prop-2-ynylpiperidin-4-amine.
What is the SMILES notation for N-(3-methylsulfinylpropyl)-1-prop-2-ynylpiperidin-4-amine?
The canonical SMILES for N-(3-methylsulfinylpropyl)-1-prop-2-ynylpiperidin-4-amine is C#CCN1CCC(NCCCS(C)=O)CC1.
What is the InChIKey of N-(3-methylsulfinylpropyl)-1-prop-2-ynylpiperidin-4-amine?
The InChIKey is JNAHULULOMNOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-3-8-14-9-5-12(6-10-14)13-7-4-11-16(2)15/h1,12-13H,4-11H2,2H3.
What are the key properties of N-(3-methylsulfinylpropyl)-1-prop-2-ynylpiperidin-4-amine?
N-(3-methylsulfinylpropyl)-1-prop-2-ynylpiperidin-4-amine has a molecular weight of 242.39 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfinylpropyl)-1-prop-2-ynylpiperidin-4-amine is sourced from PubChem (CID 115721039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).