N-(2-benzylsulfanylethyl)-N'-(cyclohexylmethyl)-N'-cyclopentyl-N-methylethane-1,2-diamine

C24H40N2S — CID 118585175

IUPACN-(2-benzylsulfanylethyl)-N'-(cyclohexylmethyl)-N'-cyclopentyl-N-methylethane-1,2-diamine
SMILESCN(CCSCc1ccccc1)CCN(CC1CCCCC1)C1CCCC1
InChIInChI=1S/C24H40N2S/c1-25(18-19-27-21-23-12-6-3-7-13-23)16-17-26(24-14-8-9-15-24)20-22-10-4-2-5-11-22/h3,6-7,12-13,22,24H,2,4-5,8-11,14-21H2,1H3
InChIKeyVOICRTNYFJVDBI-UHFFFAOYSA-N
MW388.67 g/mol
LogP5.68
Rot. Bonds11

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

N-(2-benzylsulfanylethyl)-N'-(cyclohexylmethyl)-N'-cyclopentyl-N-methylethane-1,2-diamine (PubChem CID 118585175) has the molecular formula C24H40N2S and a molecular weight of 388.67 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-N'-(cyclohexylmethyl)-N'-cyclopentyl-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-N'-(cyclohexylmethyl)-N'-cyclopentyl-N-methylethane-1,2-diamine
PubChem CID118585175
Molecular FormulaC24H40N2S
Molecular Weight388.67 g/mol
Exact Mass388.29
IUPAC NameN-(2-benzylsulfanylethyl)-N'-(cyclohexylmethyl)-N'-cyclopentyl-N-methylethane-1,2-diamine
SMILESCN(CCSCc1ccccc1)CCN(CC1CCCCC1)C1CCCC1
InChIInChI=1S/C24H40N2S/c1-25(18-19-27-21-23-12-6-3-7-13-23)16-17-26(24-14-8-9-15-24)20-22-10-4-2-5-11-22/h3,6-7,12-13,22,24H,2,4-5,8-11,14-21H2,1H3
InChIKeyVOICRTNYFJVDBI-UHFFFAOYSA-N
XLogP5.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.67
LogP ≤ 55.68
H-Bond Donors ≤ 50
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'-(cyclopentylmethyl)ethane-1,2-diamine
CID 118584973
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'-benzyl-N-(cyclohexylmethyl)-N-methyl-N'-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 118585113
2-benzylsulfanyl-N-(cyclohexylmethyl)ethanamine
CID 60665212
N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine
CID 118585143
N'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine
CID 118584828
N-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine
CID 118584966
2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid
CID 122043489
1-[cyclohexylmethyl(methyl)amino]-3-phenylpropan-2-one
CID 61446057
N-benzyl-N'-(cyclohexylmethyl)-N'-methylethane-1,2-diamine
CID 62558621
N-(2-benzylsulfanylethyl)-N-methyl-2-morpholin-4-ylethanamine
CID 118585226

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-N'-(cyclohexylmethyl)-N'-cyclopentyl-N-methylethane-1,2-diamine?
The IUPAC name of N-(2-benzylsulfanylethyl)-N'-(cyclohexylmethyl)-N'-cyclopentyl-N-methylethane-1,2-diamine (CID 118585175) is N-(2-benzylsulfanylethyl)-N'-(cyclohexylmethyl)-N'-cyclopentyl-N-methylethane-1,2-diamine.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-N'-(cyclohexylmethyl)-N'-cyclopentyl-N-methylethane-1,2-diamine?
The canonical SMILES for N-(2-benzylsulfanylethyl)-N'-(cyclohexylmethyl)-N'-cyclopentyl-N-methylethane-1,2-diamine is CN(CCSCc1ccccc1)CCN(CC1CCCCC1)C1CCCC1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-N'-(cyclohexylmethyl)-N'-cyclopentyl-N-methylethane-1,2-diamine?
The InChIKey is VOICRTNYFJVDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2S/c1-25(18-19-27-21-23-12-6-3-7-13-23)16-17-26(24-14-8-9-15-24)20-22-10-4-2-5-11-22/h3,6-7,12-13,22,24H,2,4-5,8-11,14-21H2,1H3.
What are the key properties of N-(2-benzylsulfanylethyl)-N'-(cyclohexylmethyl)-N'-cyclopentyl-N-methylethane-1,2-diamine?
N-(2-benzylsulfanylethyl)-N'-(cyclohexylmethyl)-N'-cyclopentyl-N-methylethane-1,2-diamine has a molecular weight of 388.67 g/mol, XLogP of 5.68, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-N'-(cyclohexylmethyl)-N'-cyclopentyl-N-methylethane-1,2-diamine is sourced from PubChem (CID 118585175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).