2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline

C12H17ClN2S — CID 79150235

IUPAC2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline
SMILESNc1ccc(SCCN2CCCC2)cc1Cl
InChIInChI=1S/C12H17ClN2S/c13-11-9-10(3-4-12(11)14)16-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8,14H2
InChIKeyLVBVYWSJJXQZHG-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.11
Rot. Bonds4

About 2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline

2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline (PubChem CID 79150235) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline
PubChem CID79150235
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline
SMILESNc1ccc(SCCN2CCCC2)cc1Cl
InChIInChI=1S/C12H17ClN2S/c13-11-9-10(3-4-12(11)14)16-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8,14H2
InChIKeyLVBVYWSJJXQZHG-UHFFFAOYSA-N
XLogP3.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.11
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
2-chloro-4-propylsulfanylaniline
CID 79150326
2-chloro-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 107910973
2-chloro-4-pentylsulfanylaniline
CID 79149939
2-methyl-4-(2-morpholin-4-ylethylsulfanyl)aniline
CID 79148751
2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline
CID 114472752
2-chloro-4-pent-3-ynylsulfanylaniline
CID 104808113
2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline
CID 79150149
1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512
4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one
CID 79149550
2-chloro-4-(3-ethylsulfonylpropylsulfanyl)aniline
CID 79149286
2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline
CID 81092982

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline?
The IUPAC name of 2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline (CID 79150235) is 2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline.
What is the SMILES notation for 2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline?
The canonical SMILES for 2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline is Nc1ccc(SCCN2CCCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline?
The InChIKey is LVBVYWSJJXQZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c13-11-9-10(3-4-12(11)14)16-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8,14H2.
What are the key properties of 2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline?
2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline has a molecular weight of 256.80 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline is sourced from PubChem (CID 79150235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).