2-chloro-N-(2-cyclopentylsulfanylethyl)aniline

C13H18ClNS — CID 63115728

IUPAC2-chloro-N-(2-cyclopentylsulfanylethyl)aniline
SMILESClc1ccccc1NCCSC1CCCC1
InChIInChI=1S/C13H18ClNS/c14-12-7-3-4-8-13(12)15-9-10-16-11-5-1-2-6-11/h3-4,7-8,11,15H,1-2,5-6,9-10H2
InChIKeyTXDIHBNIXJLFMA-UHFFFAOYSA-N
MW255.81 g/mol
LogP4.43
Rot. Bonds5

About 2-chloro-N-(2-cyclopentylsulfanylethyl)aniline

2-chloro-N-(2-cyclopentylsulfanylethyl)aniline (PubChem CID 63115728) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is 2-chloro-N-(2-cyclopentylsulfanylethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-(2-cyclopentylsulfanylethyl)aniline
PubChem CID63115728
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC Name2-chloro-N-(2-cyclopentylsulfanylethyl)aniline
SMILESClc1ccccc1NCCSC1CCCC1
InChIInChI=1S/C13H18ClNS/c14-12-7-3-4-8-13(12)15-9-10-16-11-5-1-2-6-11/h3-4,7-8,11,15H,1-2,5-6,9-10H2
InChIKeyTXDIHBNIXJLFMA-UHFFFAOYSA-N
XLogP4.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(cyclopentylmethyl)aniline
CID 61344994
2,6-dichloro-N-(2-cyclopentylsulfanylethyl)benzenesulfonamide
CID 34270274
N'-(2-chlorophenyl)-N-(cyclopropylmethyl)propane-1,3-diamine
CID 91490292
2-chloro-N-[2-(2-cyclobutylethoxy)ethyl]aniline
CID 106206391
3-cyclohexylsulfanyl-N-(2,3-dichlorophenyl)propanamide
CID 23917473
2-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 62573332
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-cyclohexylsulfanylethyl)acetamide
CID 126033785
2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline
CID 63516616
2-chloro-N-(4-methylsulfanylbutyl)aniline
CID 103087203
2-chloro-N-[2-(2-ethylazepan-1-yl)ethyl]aniline
CID 104692395
N-[2-(4-tert-butylpiperidin-1-yl)ethyl]-2-chloroaniline
CID 63502704
2-chloro-N-(4,4,4-trifluorobutyl)aniline
CID 115513479

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyclopentylsulfanylethyl)aniline?
The IUPAC name of 2-chloro-N-(2-cyclopentylsulfanylethyl)aniline (CID 63115728) is 2-chloro-N-(2-cyclopentylsulfanylethyl)aniline.
What is the SMILES notation for 2-chloro-N-(2-cyclopentylsulfanylethyl)aniline?
The canonical SMILES for 2-chloro-N-(2-cyclopentylsulfanylethyl)aniline is Clc1ccccc1NCCSC1CCCC1.
What is the InChIKey of 2-chloro-N-(2-cyclopentylsulfanylethyl)aniline?
The InChIKey is TXDIHBNIXJLFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS/c14-12-7-3-4-8-13(12)15-9-10-16-11-5-1-2-6-11/h3-4,7-8,11,15H,1-2,5-6,9-10H2.
What are the key properties of 2-chloro-N-(2-cyclopentylsulfanylethyl)aniline?
2-chloro-N-(2-cyclopentylsulfanylethyl)aniline has a molecular weight of 255.81 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyclopentylsulfanylethyl)aniline is sourced from PubChem (CID 63115728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).