1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine

C15H26N2S — CID 113408523

IUPAC1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine
SMILESCCN(CC)CC(C)NCc1ccccc1SC
InChIInChI=1S/C15H26N2S/c1-5-17(6-2)12-13(3)16-11-14-9-7-8-10-15(14)18-4/h7-10,13,16H,5-6,11-12H2,1-4H3
InChIKeyRVCPKBAHUPFOOS-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.23
Rot. Bonds8

About 1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine

1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine (PubChem CID 113408523) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine
PubChem CID113408523
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine
SMILESCCN(CC)CC(C)NCc1ccccc1SC
InChIInChI=1S/C15H26N2S/c1-5-17(6-2)12-13(3)16-11-14-9-7-8-10-15(14)18-4/h7-10,13,16H,5-6,11-12H2,1-4H3
InChIKeyRVCPKBAHUPFOOS-UHFFFAOYSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine
CID 104867977
2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
CID 62697930
1-N,1-N-diethyl-2-N-[(2-fluoro-4-methylphenyl)methyl]propane-1,2-diamine
CID 113408528
3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid
CID 107452709
2-N-[[2-(diethylaminomethyl)phenyl]methyl]propane-1,2-diamine
CID 103387469
2-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-N,1-N-diethylpropane-1,2-diamine
CID 64508400
2-N-[(2-aminophenyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine
CID 106703561
[3-[[[(2S)-1-(diethylamino)propan-2-yl]amino]methyl]phenyl]methanol
CID 125443275
1-N-ethyl-1-N-methyl-2-N-[[2-(methylamino)phenyl]methyl]propane-1,2-diamine
CID 106703560
1-N-ethyl-1-N-methyl-2-N-(naphthalen-1-ylmethyl)propane-1,2-diamine
CID 103109677
ethane;1-(2-methylpropyl)-2-methylsulfanylbenzene
CID 177025711
1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine
CID 63063149

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine?
The IUPAC name of 1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine (CID 113408523) is 1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine?
The canonical SMILES for 1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine is CCN(CC)CC(C)NCc1ccccc1SC.
What is the InChIKey of 1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine?
The InChIKey is RVCPKBAHUPFOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-5-17(6-2)12-13(3)16-11-14-9-7-8-10-15(14)18-4/h7-10,13,16H,5-6,11-12H2,1-4H3.
What are the key properties of 1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine?
1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine has a molecular weight of 266.45 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine is sourced from PubChem (CID 113408523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).