2-[4-(2-chloro-4-methylphenyl)piperidin-1-yl]-N-(oxetan-3-ylsulfanyl)ethanamine

C17H25ClN2OS — CID 155201529

IUPAC2-[4-(2-chloro-4-methylphenyl)piperidin-1-yl]-N-(oxetan-3-ylsulfanyl)ethanamine
SMILESCc1ccc(C2CCN(CCNSC3COC3)CC2)c(Cl)c1
InChIInChI=1S/C17H25ClN2OS/c1-13-2-3-16(17(18)10-13)14-4-7-20(8-5-14)9-6-19-22-15-11-21-12-15/h2-3,10,14-15,19H,4-9,11-12H2,1H3
InChIKeyKDICSPDYBMWVSV-UHFFFAOYSA-N
MW340.92 g/mol
LogP3.46
Rot. Bonds6

About 2-[4-(2-chloro-4-methylphenyl)piperidin-1-yl]-N-(oxetan-3-ylsulfanyl)ethanamine

2-[4-(2-chloro-4-methylphenyl)piperidin-1-yl]-N-(oxetan-3-ylsulfanyl)ethanamine (PubChem CID 155201529) has the molecular formula C17H25ClN2OS and a molecular weight of 340.92 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-methylphenyl)piperidin-1-yl]-N-(oxetan-3-ylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-[4-(2-chloro-4-methylphenyl)piperidin-1-yl]-N-(oxetan-3-ylsulfanyl)ethanamine
PubChem CID155201529
Molecular FormulaC17H25ClN2OS
Molecular Weight340.92 g/mol
Exact Mass340.14
IUPAC Name2-[4-(2-chloro-4-methylphenyl)piperidin-1-yl]-N-(oxetan-3-ylsulfanyl)ethanamine
SMILESCc1ccc(C2CCN(CCNSC3COC3)CC2)c(Cl)c1
InChIInChI=1S/C17H25ClN2OS/c1-13-2-3-16(17(18)10-13)14-4-7-20(8-5-14)9-6-19-22-15-11-21-12-15/h2-3,10,14-15,19H,4-9,11-12H2,1H3
InChIKeyKDICSPDYBMWVSV-UHFFFAOYSA-N
XLogP3.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.92
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(2-chloro-4-methylphenyl)piperidin-1-yl]-N-(oxetan-3-ylsulfanyl)ethanamine 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-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine
CID 155709819
2-chloro-1-cyclopropyl-4-methylbenzene;ethane
CID 144845511
2,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]aniline
CID 54807933
3-chloro-4-(1-methylpiperidin-4-yl)phenol
CID 84690225
(2R)-2-(2-chloro-4-methylphenyl)azetidine
CID 130738844
(1R,5S)-3-(2-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane
CID 124522659
6-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1H-inden-1-amine
CID 81300518
6-methyl-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1H-inden-1-amine
CID 81301273
2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-N-methylethanamine
CID 117384986
2-chloro-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62654344
1-(2,5-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butan-1-one
CID 52943802
N-[(5-methyl-2-piperidin-4-ylphenyl)methylsulfanyl]oxetan-3-amine
CID 155709371

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-methylphenyl)piperidin-1-yl]-N-(oxetan-3-ylsulfanyl)ethanamine?
The IUPAC name of 2-[4-(2-chloro-4-methylphenyl)piperidin-1-yl]-N-(oxetan-3-ylsulfanyl)ethanamine (CID 155201529) is 2-[4-(2-chloro-4-methylphenyl)piperidin-1-yl]-N-(oxetan-3-ylsulfanyl)ethanamine.
What is the SMILES notation for 2-[4-(2-chloro-4-methylphenyl)piperidin-1-yl]-N-(oxetan-3-ylsulfanyl)ethanamine?
The canonical SMILES for 2-[4-(2-chloro-4-methylphenyl)piperidin-1-yl]-N-(oxetan-3-ylsulfanyl)ethanamine is Cc1ccc(C2CCN(CCNSC3COC3)CC2)c(Cl)c1.
What is the InChIKey of 2-[4-(2-chloro-4-methylphenyl)piperidin-1-yl]-N-(oxetan-3-ylsulfanyl)ethanamine?
The InChIKey is KDICSPDYBMWVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2OS/c1-13-2-3-16(17(18)10-13)14-4-7-20(8-5-14)9-6-19-22-15-11-21-12-15/h2-3,10,14-15,19H,4-9,11-12H2,1H3.
What are the key properties of 2-[4-(2-chloro-4-methylphenyl)piperidin-1-yl]-N-(oxetan-3-ylsulfanyl)ethanamine?
2-[4-(2-chloro-4-methylphenyl)piperidin-1-yl]-N-(oxetan-3-ylsulfanyl)ethanamine has a molecular weight of 340.92 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-methylphenyl)piperidin-1-yl]-N-(oxetan-3-ylsulfanyl)ethanamine is sourced from PubChem (CID 155201529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).