N'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine

C20H28N2S — CID 118585144

IUPACN'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine
SMILESCN(C)CCCN(CCSCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H28N2S/c1-21(2)14-9-15-22(20-12-7-4-8-13-20)16-17-23-18-19-10-5-3-6-11-19/h3-8,10-13H,9,14-18H2,1-2H3
InChIKeyNUPHGSJTLGYPHJ-UHFFFAOYSA-N
MW328.53 g/mol
LogP4.38
Rot. Bonds10

About N'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine

N'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine (PubChem CID 118585144) has the molecular formula C20H28N2S and a molecular weight of 328.53 g/mol. Its IUPAC name is N'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine
PubChem CID118585144
Molecular FormulaC20H28N2S
Molecular Weight328.53 g/mol
Exact Mass328.20
IUPAC NameN'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine
SMILESCN(C)CCCN(CCSCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H28N2S/c1-21(2)14-9-15-22(20-12-7-4-8-13-20)16-17-23-18-19-10-5-3-6-11-19/h3-8,10-13H,9,14-18H2,1-2H3
InChIKeyNUPHGSJTLGYPHJ-UHFFFAOYSA-N
XLogP4.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 54.38
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'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine
CID 118584944
3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994
N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline
CID 15768982
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
ethane;N'-(3-ethylphenyl)-N,N-dimethyl-N'-(2-phenylethyl)propane-1,3-diamine
CID 143170107
N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine
CID 118584731
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
3-(4-benzylsulfanylphenyl)-N,N-dimethylpropan-1-amine
CID 20573271
N,N-bis(5-phenylpentyl)aniline
CID 173233703
N'-benzyl-N'-(4-ethoxyphenyl)-N,N-dimethylpropane-1,3-diamine
CID 24843292
4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide
CID 82178615
N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 91610944

Frequently Asked Questions

What is the IUPAC name of N'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine?
The IUPAC name of N'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine (CID 118585144) is N'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine.
What is the SMILES notation for N'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine?
The canonical SMILES for N'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine is CN(C)CCCN(CCSCc1ccccc1)c1ccccc1.
What is the InChIKey of N'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine?
The InChIKey is NUPHGSJTLGYPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2S/c1-21(2)14-9-15-22(20-12-7-4-8-13-20)16-17-23-18-19-10-5-3-6-11-19/h3-8,10-13H,9,14-18H2,1-2H3.
What are the key properties of N'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine?
N'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine has a molecular weight of 328.53 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine is sourced from PubChem (CID 118585144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).