N,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine

C16H28N2S — CID 112664920

IUPACN,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine
SMILESCNC(CCN(C)C(C)CSC)c1ccccc1C
InChIInChI=1S/C16H28N2S/c1-13-8-6-7-9-15(13)16(17-3)10-11-18(4)14(2)12-19-5/h6-9,14,16-17H,10-12H2,1-5H3
InChIKeyHEEYPCJRRMJGOP-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.33
Rot. Bonds8

About N,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine

N,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine (PubChem CID 112664920) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is N,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine
PubChem CID112664920
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC NameN,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine
SMILESCNC(CCN(C)C(C)CSC)c1ccccc1C
InChIInChI=1S/C16H28N2S/c1-13-8-6-7-9-15(13)16(17-3)10-11-18(4)14(2)12-19-5/h6-9,14,16-17H,10-12H2,1-5H3
InChIKeyHEEYPCJRRMJGOP-UHFFFAOYSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromophenyl)-N,N'-dimethyl-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine
CID 112665006
N,N'-dimethyl-N'-(3-methylbutan-2-yl)-1-(2-methylphenyl)propane-1,3-diamine
CID 62628726
1-(3-chlorophenyl)-N,N'-dimethyl-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine
CID 112664918
N'-butan-2-yl-1-(2-fluorophenyl)-N,N'-dimethylpropane-1,3-diamine
CID 62644105
N'-butan-2-yl-N'-(2-methoxyethyl)-N-methyl-1-(2-methylphenyl)propane-1,3-diamine
CID 62624514
N,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylpiperidin-4-yl)propane-1,3-diamine
CID 62630412
N'-methyl-1-(2-methylphenyl)-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine
CID 115987446
N-methyl-1-(2-methylphenyl)pent-4-yn-1-amine
CID 63657700
N'-[2-(dimethylamino)ethyl]-N,N'-dimethyl-1-(2-methylphenyl)ethane-1,2-diamine
CID 63695538
1-(2,3-dimethylphenyl)-N-methyl-2-methylsulfanylethanamine
CID 62691947
N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethyl-1-(2-methylphenyl)propane-1,3-diamine
CID 62628744
N-methyl-1-(2-methylphenyl)-3-(4-methylphenyl)propan-1-amine
CID 105094431

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine?
The IUPAC name of N,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine (CID 112664920) is N,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine.
What is the SMILES notation for N,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine?
The canonical SMILES for N,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine is CNC(CCN(C)C(C)CSC)c1ccccc1C.
What is the InChIKey of N,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine?
The InChIKey is HEEYPCJRRMJGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-13-8-6-7-9-15(13)16(17-3)10-11-18(4)14(2)12-19-5/h6-9,14,16-17H,10-12H2,1-5H3.
What are the key properties of N,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine?
N,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine has a molecular weight of 280.48 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-1-(2-methylphenyl)-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine is sourced from PubChem (CID 112664920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).