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

C14H24N2S — CID 60694983

IUPACN-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
SMILESCc1ccc(SCCNCCN(C)C)cc1C
InChIInChI=1S/C14H24N2S/c1-12-5-6-14(11-13(12)2)17-10-8-15-7-9-16(3)4/h5-6,11,15H,7-10H2,1-4H3
InChIKeyKHRVMKTZDLCOBU-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.55
Rot. Bonds7

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

N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 60694983) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID60694983
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC NameN-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
SMILESCc1ccc(SCCNCCN(C)C)cc1C
InChIInChI=1S/C14H24N2S/c1-12-5-6-14(11-13(12)2)17-10-8-15-7-9-16(3)4/h5-6,11,15H,7-10H2,1-4H3
InChIKeyKHRVMKTZDLCOBU-UHFFFAOYSA-N
XLogP2.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.55
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'-dimethylpropane-1,3-diamine
CID 62584844
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
CID 60719628
N-[2-(3-chlorophenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
CID 62647735
N',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine
CID 60686767
1,2-dimethyl-4-propylsulfanylbenzene
CID 130694880
2-(3,4-dimethylphenyl)sulfanyl-N-(furan-2-ylmethyl)ethanamine
CID 60664141
1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene
CID 79326651
N-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine
CID 62576561
N',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine
CID 55092148
N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine
CID 61068047
N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine
CID 63238894
2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid
CID 119913278

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine (CID 60694983) is N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine is Cc1ccc(SCCNCCN(C)C)cc1C.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is KHRVMKTZDLCOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-12-5-6-14(11-13(12)2)17-10-8-15-7-9-16(3)4/h5-6,11,15H,7-10H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine?
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 252.43 g/mol, XLogP of 2.55, 7 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'-dimethylethane-1,2-diamine is sourced from PubChem (CID 60694983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).