N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine

C15H26N2S — CID 62584844

IUPACN-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1ccc(SCCNCCCN(C)C)cc1C
InChIInChI=1S/C15H26N2S/c1-13-6-7-15(12-14(13)2)18-11-9-16-8-5-10-17(3)4/h6-7,12,16H,5,8-11H2,1-4H3
InChIKeyLSNORVXFYZZDHZ-UHFFFAOYSA-N
MW266.45 g/mol
LogP2.94
Rot. Bonds8

About N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine

N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 62584844) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID62584844
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC NameN-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1ccc(SCCNCCCN(C)C)cc1C
InChIInChI=1S/C15H26N2S/c1-13-6-7-15(12-14(13)2)18-11-9-16-8-5-10-17(3)4/h6-7,12,16H,5,8-11H2,1-4H3
InChIKeyLSNORVXFYZZDHZ-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 51
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-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
CID 60694983
N',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine
CID 60686767
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
CID 60719628
N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine
CID 63238894
N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine
CID 62580142
1,2-dimethyl-4-propylsulfanylbenzene
CID 130694880
N-[2-(3-chlorophenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
CID 62647735
2-(4-methoxy-3-methylphenyl)sulfanyl-N-methylethanamine
CID 117032557
2-(3,4-dimethylphenyl)sulfanyl-N-(furan-2-ylmethyl)ethanamine
CID 60664141
1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene
CID 79326651
N,N'-bis[3-(dimethylamino)propyl]propane-1,3-diamine
CID 10999288
N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine
CID 61068047

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine (CID 62584844) is N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine is Cc1ccc(SCCNCCCN(C)C)cc1C.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is LSNORVXFYZZDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-13-6-7-15(12-14(13)2)18-11-9-16-8-5-10-17(3)4/h6-7,12,16H,5,8-11H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 266.45 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 62584844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).