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

C19H34N2S — CID 118585002

IUPACN-(3-benzylsulfanylpropyl)-N'-butyl-N'-ethylpropane-1,3-diamine
SMILESCCCCN(CC)CCCNCCCSCc1ccccc1
InChIInChI=1S/C19H34N2S/c1-3-5-15-21(4-2)16-9-13-20-14-10-17-22-18-19-11-7-6-8-12-19/h6-8,11-12,20H,3-5,9-10,13-18H2,1-2H3
InChIKeyKKKDNHOGONQAPF-UHFFFAOYSA-N
MW322.56 g/mol
LogP4.41
Rot. Bonds14

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

N-(3-benzylsulfanylpropyl)-N'-butyl-N'-ethylpropane-1,3-diamine (PubChem CID 118585002) has the molecular formula C19H34N2S and a molecular weight of 322.56 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-N'-butyl-N'-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(3-benzylsulfanylpropyl)-N'-butyl-N'-ethylpropane-1,3-diamine
PubChem CID118585002
Molecular FormulaC19H34N2S
Molecular Weight322.56 g/mol
Exact Mass322.24
IUPAC NameN-(3-benzylsulfanylpropyl)-N'-butyl-N'-ethylpropane-1,3-diamine
SMILESCCCCN(CC)CCCNCCCSCc1ccccc1
InChIInChI=1S/C19H34N2S/c1-3-5-15-21(4-2)16-9-13-20-14-10-17-22-18-19-11-7-6-8-12-19/h6-8,11-12,20H,3-5,9-10,13-18H2,1-2H3
InChIKeyKKKDNHOGONQAPF-UHFFFAOYSA-N
XLogP4.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
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-(3-benzylsulfanylpropyl)-N'-tert-butyl-N'-ethylpropane-1,3-diamine
CID 118585004
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'-benzyl-N'-ethyl-N-pentylethane-1,2-diamine
CID 62574894
N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine
CID 118585143
N'-butyl-N'-ethyl-N-propylpropane-1,3-diamine
CID 61386892
N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclohexylethane-1,2-diamine;N-(2-benzylsulfanylethyl)-N'-butyl-N'-cyclopentylethane-1,2-diamine
CID 144977010
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
N-benzyl-N'-ethyl-N'-propylethane-1,2-diamine
CID 62573632
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine
CID 118584731
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanylpropyl)-N'-butyl-N'-ethylpropane-1,3-diamine?
The IUPAC name of N-(3-benzylsulfanylpropyl)-N'-butyl-N'-ethylpropane-1,3-diamine (CID 118585002) is N-(3-benzylsulfanylpropyl)-N'-butyl-N'-ethylpropane-1,3-diamine.
What is the SMILES notation for N-(3-benzylsulfanylpropyl)-N'-butyl-N'-ethylpropane-1,3-diamine?
The canonical SMILES for N-(3-benzylsulfanylpropyl)-N'-butyl-N'-ethylpropane-1,3-diamine is CCCCN(CC)CCCNCCCSCc1ccccc1.
What is the InChIKey of N-(3-benzylsulfanylpropyl)-N'-butyl-N'-ethylpropane-1,3-diamine?
The InChIKey is KKKDNHOGONQAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2S/c1-3-5-15-21(4-2)16-9-13-20-14-10-17-22-18-19-11-7-6-8-12-19/h6-8,11-12,20H,3-5,9-10,13-18H2,1-2H3.
What are the key properties of N-(3-benzylsulfanylpropyl)-N'-butyl-N'-ethylpropane-1,3-diamine?
N-(3-benzylsulfanylpropyl)-N'-butyl-N'-ethylpropane-1,3-diamine has a molecular weight of 322.56 g/mol, XLogP of 4.41, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanylpropyl)-N'-butyl-N'-ethylpropane-1,3-diamine is sourced from PubChem (CID 118585002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).