N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine

C16H28N2S — CID 118584944

IUPACN'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)CCCSCc1ccccc1
InChIInChI=1S/C16H28N2S/c1-17(2)11-7-12-18(3)13-8-14-19-15-16-9-5-4-6-10-16/h4-6,9-10H,7-8,11-15H2,1-3H3
InChIKeyIMWQKAGGYCWFJG-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.19
Rot. Bonds10

About N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine

N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 118584944) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID118584944
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC NameN'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)CCCSCc1ccccc1
InChIInChI=1S/C16H28N2S/c1-17(2)11-7-12-18(3)13-8-14-19-15-16-9-5-4-6-10-16/h4-6,9-10H,7-8,11-15H2,1-3H3
InChIKeyIMWQKAGGYCWFJG-UHFFFAOYSA-N
XLogP3.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.19
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,N-dimethyl-N'-phenylpropane-1,3-diamine
CID 118585144
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
N'-benzyl-N'-(3-benzylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine;N-benzyl-N-(3-benzylsulfanylpropyl)-3-morpholin-4-ylpropan-1-amine;N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine;N-(3-benzylsulfanylpropyl)-N-methyl-3-morpholin-4-ylpropan-1-amine;N-(3-benzylsulfanylpropyl)-N-methyl-3-pyrrolidin-1-ylpropan-1-amine;N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine
CID 158289932
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
N'-[2-(benzylamino)ethyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63726698
4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide
CID 82178615
N-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine
CID 118584966
4-benzylsulfanylbutylsulfanylbenzene
CID 10803322
3-(4-benzylsulfanylphenyl)-N,N-dimethylpropan-1-amine
CID 20573271
N-methyl-N-(2-methylsulfanylethyl)-3-phenylpropan-1-amine
CID 78876742
N-(2-benzylsulfanylethyl)-N-methyl-2-morpholin-4-ylethanamine
CID 118585226
N-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide
CID 162364415

Frequently Asked Questions

What is the IUPAC name of N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine (CID 118584944) is N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine is CN(C)CCCN(C)CCCSCc1ccccc1.
What is the InChIKey of N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is IMWQKAGGYCWFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-17(2)11-7-12-18(3)13-8-14-19-15-16-9-5-4-6-10-16/h4-6,9-10H,7-8,11-15H2,1-3H3.
What are the key properties of N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine?
N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 280.48 g/mol, XLogP of 3.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 118584944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).