N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine

C20H28N2S — CID 118585186

IUPACN'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine
SMILESCCN(CCNCCSCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H28N2S/c1-2-22(17-19-9-5-3-6-10-19)15-13-21-14-16-23-18-20-11-7-4-8-12-20/h3-12,21H,2,13-18H2,1H3
InChIKeyBPAKSYUPVAAZCQ-UHFFFAOYSA-N
MW328.53 g/mol
LogP4.03
Rot. Bonds11

About N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine

N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine (PubChem CID 118585186) has the molecular formula C20H28N2S and a molecular weight of 328.53 g/mol. Its IUPAC name is N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine
PubChem CID118585186
Molecular FormulaC20H28N2S
Molecular Weight328.53 g/mol
Exact Mass328.20
IUPAC NameN'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine
SMILESCCN(CCNCCSCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H28N2S/c1-2-22(17-19-9-5-3-6-10-19)15-13-21-14-16-23-18-20-11-7-4-8-12-20/h3-12,21H,2,13-18H2,1H3
InChIKeyBPAKSYUPVAAZCQ-UHFFFAOYSA-N
XLogP4.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 54.03
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-(3-benzylsulfanylpropyl)-N'-butyl-N'-ethylpropane-1,3-diamine
CID 118585002
N'-benzyl-N'-ethyl-N-pentylethane-1,2-diamine
CID 62574894
N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine
CID 118584731
N'-benzyl-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 62574688
N-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine
CID 118585259
N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine
CID 60695995
N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine
CID 118585253
N',N'-diethyl-N-(2-phenylethyl)ethane-1,2-diamine
CID 12882439
N-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine
CID 118585004
N'-benzyl-N-(cyclohexylmethyl)-N'-ethylethane-1,2-diamine
CID 63503034
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-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine
CID 69031173

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine?
The IUPAC name of N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine (CID 118585186) is N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine is CCN(CCNCCSCc1ccccc1)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine?
The InChIKey is BPAKSYUPVAAZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2S/c1-2-22(17-19-9-5-3-6-10-19)15-13-21-14-16-23-18-20-11-7-4-8-12-20/h3-12,21H,2,13-18H2,1H3.
What are the key properties of N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine?
N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine has a molecular weight of 328.53 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine is sourced from PubChem (CID 118585186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).