3-N-(4-ethylsulfanylphenyl)-3-N-methylbenzene-1,3-diamine

C15H18N2S — CID 117040923

IUPAC3-N-(4-ethylsulfanylphenyl)-3-N-methylbenzene-1,3-diamine
SMILESCCSc1ccc(N(C)c2cccc(N)c2)cc1
InChIInChI=1S/C15H18N2S/c1-3-18-15-9-7-13(8-10-15)17(2)14-6-4-5-12(16)11-14/h4-11H,3,16H2,1-2H3
InChIKeyNDMFVSJBDJLIPJ-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.15
Rot. Bonds4

About 3-N-(4-ethylsulfanylphenyl)-3-N-methylbenzene-1,3-diamine

3-N-(4-ethylsulfanylphenyl)-3-N-methylbenzene-1,3-diamine (PubChem CID 117040923) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-N-(4-ethylsulfanylphenyl)-3-N-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-ethylsulfanylphenyl)-3-N-methylbenzene-1,3-diamine
PubChem CID117040923
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name3-N-(4-ethylsulfanylphenyl)-3-N-methylbenzene-1,3-diamine
SMILESCCSc1ccc(N(C)c2cccc(N)c2)cc1
InChIInChI=1S/C15H18N2S/c1-3-18-15-9-7-13(8-10-15)17(2)14-6-4-5-12(16)11-14/h4-11H,3,16H2,1-2H3
InChIKeyNDMFVSJBDJLIPJ-UHFFFAOYSA-N
XLogP4.15
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine
CID 70215054
3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine
CID 117028859
3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine
CID 117028883
3-N-butan-2-yl-3-N-methylbenzene-1,3-diamine
CID 43272599
4-ethylsulfanyl-N-(methoxymethyl)-N-methylaniline
CID 115258403
3-N-ethyl-3-N-(2-methoxyethyl)benzene-1,3-diamine
CID 61444424
4-ethylsulfanyl-N-(hydrazinylmethyl)-N-methylaniline
CID 115260655
3-N,3-N-bis(2-methoxyethyl)benzene-1,3-diamine
CID 43587927
N-(3-aminophenyl)-2-phenylsulfanyl-N-propylacetamide
CID 79212146
3-N-ethyl-3-N-(2-methylbutyl)benzene-1,3-diamine
CID 63229637
3-[ethyl(propyl)amino]sulfanylaniline
CID 166899849
3-N-(4-chlorophenyl)-3-N-ethylbenzene-1,3-diamine
CID 23385975

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-ethylsulfanylphenyl)-3-N-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(4-ethylsulfanylphenyl)-3-N-methylbenzene-1,3-diamine (CID 117040923) is 3-N-(4-ethylsulfanylphenyl)-3-N-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-ethylsulfanylphenyl)-3-N-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-ethylsulfanylphenyl)-3-N-methylbenzene-1,3-diamine is CCSc1ccc(N(C)c2cccc(N)c2)cc1.
What is the InChIKey of 3-N-(4-ethylsulfanylphenyl)-3-N-methylbenzene-1,3-diamine?
The InChIKey is NDMFVSJBDJLIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-3-18-15-9-7-13(8-10-15)17(2)14-6-4-5-12(16)11-14/h4-11H,3,16H2,1-2H3.
What are the key properties of 3-N-(4-ethylsulfanylphenyl)-3-N-methylbenzene-1,3-diamine?
3-N-(4-ethylsulfanylphenyl)-3-N-methylbenzene-1,3-diamine has a molecular weight of 258.39 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-ethylsulfanylphenyl)-3-N-methylbenzene-1,3-diamine is sourced from PubChem (CID 117040923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).