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

C13H22N2S — CID 115206026

IUPACN-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine
SMILESCCNCCNCCc1ccc(SC)cc1
InChIInChI=1S/C13H22N2S/c1-3-14-10-11-15-9-8-12-4-6-13(16-2)7-5-12/h4-7,14-15H,3,8-11H2,1-2H3
InChIKeyMEJRMLQSAOJJEI-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.15
Rot. Bonds8

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

N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine (PubChem CID 115206026) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine
PubChem CID115206026
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC NameN-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine
SMILESCCNCCNCCc1ccc(SC)cc1
InChIInChI=1S/C13H22N2S/c1-3-14-10-11-15-9-8-12-4-6-13(16-2)7-5-12/h4-7,14-15H,3,8-11H2,1-2H3
InChIKeyMEJRMLQSAOJJEI-UHFFFAOYSA-N
XLogP2.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.15
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
S-[4-[2-(ethylamino)ethyl]phenyl]thiohydroxylamine
CID 143713832
[2-(4-methylsulfanylphenyl)ethylamino]methanethiol
CID 115228282
N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
CID 115202135
N-benzyl-2-(4-methylsulfanylphenyl)ethanamine
CID 102197359
2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
CID 115205015
2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 98015373
5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one
CID 115236700
1-ethyl-4-methylsulfanylbenzene
CID 142218139
N-[2-(4-propylphenyl)ethyl]propan-1-amine
CID 62801755
2-(4-chlorophenyl)-N-ethylethanamine;hydrochloride
CID 69026677
3-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]cyclobutan-1-amine
CID 115214297

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine?
The IUPAC name of N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine (CID 115206026) is N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine?
The canonical SMILES for N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine is CCNCCNCCc1ccc(SC)cc1.
What is the InChIKey of N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine?
The InChIKey is MEJRMLQSAOJJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-3-14-10-11-15-9-8-12-4-6-13(16-2)7-5-12/h4-7,14-15H,3,8-11H2,1-2H3.
What are the key properties of N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine?
N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine has a molecular weight of 238.40 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 115206026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).