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

C14H22N2S — CID 43303226

IUPAC3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline
SMILESCc1cc(N)ccc1SCCN1CCCCC1
InChIInChI=1S/C14H22N2S/c1-12-11-13(15)5-6-14(12)17-10-9-16-7-3-2-4-8-16/h5-6,11H,2-4,7-10,15H2,1H3
InChIKeyVUWVXJLARQCBFV-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.16
Rot. Bonds4

About 3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline

3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline (PubChem CID 43303226) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline.

Molecular Properties

Compound Name3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline
PubChem CID43303226
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline
SMILESCc1cc(N)ccc1SCCN1CCCCC1
InChIInChI=1S/C14H22N2S/c1-12-11-13(15)5-6-14(12)17-10-9-16-7-3-2-4-8-16/h5-6,11H,2-4,7-10,15H2,1H3
InChIKeyVUWVXJLARQCBFV-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-piperidin-1-ylethylsulfanyl)aniline
CID 79148741
3-methyl-4-(4-methylpentylsulfanyl)aniline
CID 83158770
1-(3-methyl-4-propylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
CID 3056784
1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61317824
3-[2-(4-amino-2-methylphenyl)sulfanylethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 43302894
3,5-dimethyl-4-(3-piperidin-1-ylpropyl)aniline
CID 142307822
5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide
CID 61242109
4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline
CID 60872244
3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide
CID 62626257
1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol
CID 65449469
N-[2-(4-amino-2-methylphenyl)sulfanylethyl]acetamide
CID 43303052
3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
CID 63206743

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline?
The IUPAC name of 3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline (CID 43303226) is 3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline.
What is the SMILES notation for 3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline?
The canonical SMILES for 3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline is Cc1cc(N)ccc1SCCN1CCCCC1.
What is the InChIKey of 3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline?
The InChIKey is VUWVXJLARQCBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-12-11-13(15)5-6-14(12)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 3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline?
3-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 3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline is sourced from PubChem (CID 43303226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).