N,N',2-trimethyl-N'-(1-methylsulfanylpropan-2-yl)-1-phenylpropane-1,3-diamine

C16H28N2S — CID 112665001

IUPACN,N',2-trimethyl-N'-(1-methylsulfanylpropan-2-yl)-1-phenylpropane-1,3-diamine
SMILESCNC(c1ccccc1)C(C)CN(C)C(C)CSC
InChIInChI=1S/C16H28N2S/c1-13(11-18(4)14(2)12-19-5)16(17-3)15-9-7-6-8-10-15/h6-10,13-14,16-17H,11-12H2,1-5H3
InChIKeyXJIMHHJZFBLHFQ-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.27
Rot. Bonds8

About N,N',2-trimethyl-N'-(1-methylsulfanylpropan-2-yl)-1-phenylpropane-1,3-diamine

N,N',2-trimethyl-N'-(1-methylsulfanylpropan-2-yl)-1-phenylpropane-1,3-diamine (PubChem CID 112665001) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is N,N',2-trimethyl-N'-(1-methylsulfanylpropan-2-yl)-1-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN,N',2-trimethyl-N'-(1-methylsulfanylpropan-2-yl)-1-phenylpropane-1,3-diamine
PubChem CID112665001
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC NameN,N',2-trimethyl-N'-(1-methylsulfanylpropan-2-yl)-1-phenylpropane-1,3-diamine
SMILESCNC(c1ccccc1)C(C)CN(C)C(C)CSC
InChIInChI=1S/C16H28N2S/c1-13(11-18(4)14(2)12-19-5)16(17-3)15-9-7-6-8-10-15/h6-10,13-14,16-17H,11-12H2,1-5H3
InChIKeyXJIMHHJZFBLHFQ-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N',2-trimethyl-N'-(1-methylsulfanylpropan-2-yl)-1-phenylpropane-1,3-diamine?
The IUPAC name of N,N',2-trimethyl-N'-(1-methylsulfanylpropan-2-yl)-1-phenylpropane-1,3-diamine (CID 112665001) is N,N',2-trimethyl-N'-(1-methylsulfanylpropan-2-yl)-1-phenylpropane-1,3-diamine.
What is the SMILES notation for N,N',2-trimethyl-N'-(1-methylsulfanylpropan-2-yl)-1-phenylpropane-1,3-diamine?
The canonical SMILES for N,N',2-trimethyl-N'-(1-methylsulfanylpropan-2-yl)-1-phenylpropane-1,3-diamine is CNC(c1ccccc1)C(C)CN(C)C(C)CSC.
What is the InChIKey of N,N',2-trimethyl-N'-(1-methylsulfanylpropan-2-yl)-1-phenylpropane-1,3-diamine?
The InChIKey is XJIMHHJZFBLHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-13(11-18(4)14(2)12-19-5)16(17-3)15-9-7-6-8-10-15/h6-10,13-14,16-17H,11-12H2,1-5H3.
What are the key properties of N,N',2-trimethyl-N'-(1-methylsulfanylpropan-2-yl)-1-phenylpropane-1,3-diamine?
N,N',2-trimethyl-N'-(1-methylsulfanylpropan-2-yl)-1-phenylpropane-1,3-diamine has a molecular weight of 280.48 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N',2-trimethyl-N'-(1-methylsulfanylpropan-2-yl)-1-phenylpropane-1,3-diamine is sourced from PubChem (CID 112665001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).