N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine

C19H32N2S — CID 118585253

IUPACN-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine
SMILESCCCN(CCNCCSCc1ccccc1)C1CCCC1
InChIInChI=1S/C19H32N2S/c1-2-14-21(19-10-6-7-11-19)15-12-20-13-16-22-17-18-8-4-3-5-9-18/h3-5,8-9,19-20H,2,6-7,10-17H2,1H3
InChIKeyULFPYQGTYCTCJL-UHFFFAOYSA-N
MW320.55 g/mol
LogP4.16
Rot. Bonds11

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

N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine (PubChem CID 118585253) has the molecular formula C19H32N2S and a molecular weight of 320.55 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine
PubChem CID118585253
Molecular FormulaC19H32N2S
Molecular Weight320.55 g/mol
Exact Mass320.23
IUPAC NameN-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine
SMILESCCCN(CCNCCSCc1ccccc1)C1CCCC1
InChIInChI=1S/C19H32N2S/c1-2-14-21(19-10-6-7-11-19)15-12-20-13-16-22-17-18-8-4-3-5-9-18/h3-5,8-9,19-20H,2,6-7,10-17H2,1H3
InChIKeyULFPYQGTYCTCJL-UHFFFAOYSA-N
XLogP4.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.55
LogP ≤ 54.16
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'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine
CID 144977010
N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-(cyclopentylmethyl)ethane-1,2-diamine
CID 118584973
N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine
CID 118585143
N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine
CID 118585186
N-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine
CID 118585259
N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine
CID 118584731
2-benzylsulfanyl-N-(cyclohexylmethyl)ethanamine
CID 60665212
N-(2-benzylsulfanylethyl)-N'-(cyclohexylmethyl)-N'-cyclopentyl-N-methylethane-1,2-diamine
CID 118585175
N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine
CID 60695995
N,N-dipropylcyclodecanamine
CID 139723962
N'-cyclohexyl-N-methyl-N'-propylethane-1,2-diamine
CID 82932420
N'-cycloheptyl-N-methyl-N'-propylethane-1,2-diamine
CID 82931038

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine?
The IUPAC name of N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine (CID 118585253) is N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine?
The canonical SMILES for N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine is CCCN(CCNCCSCc1ccccc1)C1CCCC1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine?
The InChIKey is ULFPYQGTYCTCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2S/c1-2-14-21(19-10-6-7-11-19)15-12-20-13-16-22-17-18-8-4-3-5-9-18/h3-5,8-9,19-20H,2,6-7,10-17H2,1H3.
What are the key properties of N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine?
N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine has a molecular weight of 320.55 g/mol, XLogP of 4.16, 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'-propylethane-1,2-diamine is sourced from PubChem (CID 118585253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).