2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline

C14H22N2S — CID 79148741

IUPAC2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline
SMILESCc1cc(SCCN2CCCCC2)ccc1N
InChIInChI=1S/C14H22N2S/c1-12-11-13(5-6-14(12)15)17-10-9-16-7-3-2-4-8-16/h5-6,11H,2-4,7-10,15H2,1H3
InChIKeyDQOVYYKGSXIUQS-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.16
Rot. Bonds4

About 2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline

2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline (PubChem CID 79148741) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline.

Molecular Properties

Compound Name2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline
PubChem CID79148741
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline
SMILESCc1cc(SCCN2CCCCC2)ccc1N
InChIInChI=1S/C14H22N2S/c1-12-11-13(5-6-14(12)15)17-10-9-16-7-3-2-4-8-16/h5-6,11H,2-4,7-10,15H2,1H3
InChIKeyDQOVYYKGSXIUQS-UHFFFAOYSA-N
XLogP3.16
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(2-morpholin-4-ylethylsulfanyl)aniline
CID 79148751
2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline
CID 79150235
1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione
CID 79149005
3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline
CID 43303226
2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364
2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline
CID 79148371
4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide
CID 75386139
2-methyl-4-[2-(methylamino)ethylsulfanyl]aniline
CID 79148202
1-[2-(4-amino-3-methylphenyl)sulfanylacetyl]pyrrolidin-2-one
CID 79148173
1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512
1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907692
(3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine
CID 97006233

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline?
The IUPAC name of 2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline (CID 79148741) is 2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline.
What is the SMILES notation for 2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline?
The canonical SMILES for 2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline is Cc1cc(SCCN2CCCCC2)ccc1N.
What is the InChIKey of 2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline?
The InChIKey is DQOVYYKGSXIUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-12-11-13(5-6-14(12)15)17-10-9-16-7-3-2-4-8-16/h5-6,11H,2-4,7-10,15H2,1H3.
What are the key properties of 2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline?
2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline has a molecular weight of 250.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline is sourced from PubChem (CID 79148741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).