N-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine

C19H34N2S — CID 118585259

IUPACN-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine
SMILESCCCCN(CCNCCSCc1ccccc1)C(C)(C)C
InChIInChI=1S/C19H34N2S/c1-5-6-14-21(19(2,3)4)15-12-20-13-16-22-17-18-10-8-7-9-11-18/h7-11,20H,5-6,12-17H2,1-4H3
InChIKeyNQEAVQDMSMYXDA-UHFFFAOYSA-N
MW322.56 g/mol
LogP4.41
Rot. Bonds11

About N-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine

N-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine (PubChem CID 118585259) has the molecular formula C19H34N2S and a molecular weight of 322.56 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine
PubChem CID118585259
Molecular FormulaC19H34N2S
Molecular Weight322.56 g/mol
Exact Mass322.24
IUPAC NameN-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine
SMILESCCCCN(CCNCCSCc1ccccc1)C(C)(C)C
InChIInChI=1S/C19H34N2S/c1-5-6-14-21(19(2,3)4)15-12-20-13-16-22-17-18-10-8-7-9-11-18/h7-11,20H,5-6,12-17H2,1-4H3
InChIKeyNQEAVQDMSMYXDA-UHFFFAOYSA-N
XLogP4.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.56
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine?
The IUPAC name of N-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine (CID 118585259) is N-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine?
The canonical SMILES for N-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine is CCCCN(CCNCCSCc1ccccc1)C(C)(C)C.
What is the InChIKey of N-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine?
The InChIKey is NQEAVQDMSMYXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2S/c1-5-6-14-21(19(2,3)4)15-12-20-13-16-22-17-18-10-8-7-9-11-18/h7-11,20H,5-6,12-17H2,1-4H3.
What are the key properties of N-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine?
N-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine has a molecular weight of 322.56 g/mol, XLogP of 4.41, 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'-butyl-N'-tert-butylethane-1,2-diamine is sourced from PubChem (CID 118585259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).