N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine

C14H24N2S — CID 115202135

IUPACN-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
SMILESCNCCCCNCCc1ccc(SC)cc1
InChIInChI=1S/C14H24N2S/c1-15-10-3-4-11-16-12-9-13-5-7-14(17-2)8-6-13/h5-8,15-16H,3-4,9-12H2,1-2H3
InChIKeyYKNBOKVVKVHZLJ-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.54
Rot. Bonds9

About N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine

N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine (PubChem CID 115202135) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
PubChem CID115202135
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC NameN-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
SMILESCNCCCCNCCc1ccc(SC)cc1
InChIInChI=1S/C14H24N2S/c1-15-10-3-4-11-16-12-9-13-5-7-14(17-2)8-6-13/h5-8,15-16H,3-4,9-12H2,1-2H3
InChIKeyYKNBOKVVKVHZLJ-UHFFFAOYSA-N
XLogP2.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
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-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 64866405
N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine
CID 115206026
5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one
CID 115236700
[2-(4-methylsulfanylphenyl)ethylamino]methanethiol
CID 115228282
N-[[1-(methylaminomethyl)cyclopropyl]methyl]-2-(4-methylsulfanylphenyl)ethanamine
CID 115244887
N'-[2-(4-ethoxyphenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202111
N-methyl-2-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]ethanamine
CID 105350936
N-benzyl-2-(4-methylsulfanylphenyl)ethanamine
CID 102197359
2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
CID 115205015
N-methyl-N'-[4-[[4-[[4-[4-(methylamino)butylamino]butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine
CID 71765356
N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103953532
2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 98015373

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine?
The IUPAC name of N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine (CID 115202135) is N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine.
What is the SMILES notation for N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine?
The canonical SMILES for N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine is CNCCCCNCCc1ccc(SC)cc1.
What is the InChIKey of N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine?
The InChIKey is YKNBOKVVKVHZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-15-10-3-4-11-16-12-9-13-5-7-14(17-2)8-6-13/h5-8,15-16H,3-4,9-12H2,1-2H3.
What are the key properties of N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine?
N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine has a molecular weight of 252.43 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine is sourced from PubChem (CID 115202135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).