N-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine

C19H34N2S — CID 118585004

IUPACN-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine
SMILESCCN(CCCNCCCSCc1ccccc1)C(C)(C)C
InChIInChI=1S/C19H34N2S/c1-5-21(19(2,3)4)15-9-13-20-14-10-16-22-17-18-11-7-6-8-12-18/h6-8,11-12,20H,5,9-10,13-17H2,1-4H3
InChIKeyMDDWWIZWUONTAB-UHFFFAOYSA-N
MW322.56 g/mol
LogP4.41
Rot. Bonds11

About N-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine

N-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine (PubChem CID 118585004) has the molecular formula C19H34N2S and a molecular weight of 322.56 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine
PubChem CID118585004
Molecular FormulaC19H34N2S
Molecular Weight322.56 g/mol
Exact Mass322.24
IUPAC NameN-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine
SMILESCCN(CCCNCCCSCc1ccccc1)C(C)(C)C
InChIInChI=1S/C19H34N2S/c1-5-21(19(2,3)4)15-9-13-20-14-10-16-22-17-18-11-7-6-8-12-18/h6-8,11-12,20H,5,9-10,13-17H2,1-4H3
InChIKeyMDDWWIZWUONTAB-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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Related Compounds

N-(2-benzylsulfanylethyl)-N'-butyl-N'-tert-butylethane-1,2-diamine
CID 118585259
N-(3-benzylsulfanylpropyl)-N'-butyl-N'-ethylpropane-1,3-diamine
CID 118585002
N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine
CID 118585186
N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine
CID 118585143
N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine
CID 60695995
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine
CID 118584731
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine
CID 118584944
4-benzylsulfanylbutylsulfanylbenzene
CID 10803322
N-(2-benzylsulfanylethyl)-N'-cyclopentyl-N'-propylethane-1,2-diamine
CID 118585253

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine?
The IUPAC name of N-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine (CID 118585004) is N-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine.
What is the SMILES notation for N-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine?
The canonical SMILES for N-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine is CCN(CCCNCCCSCc1ccccc1)C(C)(C)C.
What is the InChIKey of N-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine?
The InChIKey is MDDWWIZWUONTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2S/c1-5-21(19(2,3)4)15-9-13-20-14-10-16-22-17-18-11-7-6-8-12-18/h6-8,11-12,20H,5,9-10,13-17H2,1-4H3.
What are the key properties of N-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine?
N-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-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-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine is sourced from PubChem (CID 118585004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).