N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine

C22H36N2S — CID 118584973

IUPACN-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine
SMILESc1ccc(CSCCNCCN(CC2CCCC2)C2CCCC2)cc1
InChIInChI=1S/C22H36N2S/c1-2-10-21(11-3-1)19-25-17-15-23-14-16-24(22-12-6-7-13-22)18-20-8-4-5-9-20/h1-3,10-11,20,22-23H,4-9,12-19H2
InChIKeyGKEGNEGIZLYZAW-UHFFFAOYSA-N
MW360.61 g/mol
LogP4.94
Rot. Bonds11

About N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine

N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine (PubChem CID 118584973) has the molecular formula C22H36N2S and a molecular weight of 360.61 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine
PubChem CID118584973
Molecular FormulaC22H36N2S
Molecular Weight360.61 g/mol
Exact Mass360.26
IUPAC NameN-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine
SMILESc1ccc(CSCCNCCN(CC2CCCC2)C2CCCC2)cc1
InChIInChI=1S/C22H36N2S/c1-2-10-21(11-3-1)19-25-17-15-23-14-16-24(22-12-6-7-13-22)18-20-8-4-5-9-20/h1-3,10-11,20,22-23H,4-9,12-19H2
InChIKeyGKEGNEGIZLYZAW-UHFFFAOYSA-N
XLogP4.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.61
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine
CID 118585253
N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine
CID 144977010
N-(2-benzylsulfanylethyl)-N'-(cyclohexylmethyl)-N'-cyclopentyl-N-methylethane-1,2-diamine
CID 118585175
2-benzylsulfanyl-N-(cyclohexylmethyl)ethanamine
CID 60665212
N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine
CID 118585143
N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine
CID 118584731
N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine
CID 118585186
N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine
CID 60695995
N-benzyl-N'-(cyclohexylmethyl)-N'-methylethane-1,2-diamine
CID 62558621
N-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine
CID 118585259
N,N-dibenzylcyclobutanamine
CID 70822586
N-(4-benzylsulfanylbutyl)cyclopropanamine
CID 62584452

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine?
The IUPAC name of N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine (CID 118584973) is N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine?
The canonical SMILES for N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine is c1ccc(CSCCNCCN(CC2CCCC2)C2CCCC2)cc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine?
The InChIKey is GKEGNEGIZLYZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2S/c1-2-10-21(11-3-1)19-25-17-15-23-14-16-24(22-12-6-7-13-22)18-20-8-4-5-9-20/h1-3,10-11,20,22-23H,4-9,12-19H2.
What are the key properties of N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine?
N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine has a molecular weight of 360.61 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 118584973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).