5-ethoxy-3-N-(4-methylsulfanylphenyl)benzene-1,3-diamine

C15H18N2OS — CID 80722731

IUPAC5-ethoxy-3-N-(4-methylsulfanylphenyl)benzene-1,3-diamine
SMILESCCOc1cc(N)cc(Nc2ccc(SC)cc2)c1
InChIInChI=1S/C15H18N2OS/c1-3-18-14-9-11(16)8-13(10-14)17-12-4-6-15(19-2)7-5-12/h4-10,17H,3,16H2,1-2H3
InChIKeyLZPRITQZCBLRJT-UHFFFAOYSA-N
MW274.39 g/mol
LogP4.13
Rot. Bonds5

About 5-ethoxy-3-N-(4-methylsulfanylphenyl)benzene-1,3-diamine

5-ethoxy-3-N-(4-methylsulfanylphenyl)benzene-1,3-diamine (PubChem CID 80722731) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 5-ethoxy-3-N-(4-methylsulfanylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-ethoxy-3-N-(4-methylsulfanylphenyl)benzene-1,3-diamine
PubChem CID80722731
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name5-ethoxy-3-N-(4-methylsulfanylphenyl)benzene-1,3-diamine
SMILESCCOc1cc(N)cc(Nc2ccc(SC)cc2)c1
InChIInChI=1S/C15H18N2OS/c1-3-18-14-9-11(16)8-13(10-14)17-12-4-6-15(19-2)7-5-12/h4-10,17H,3,16H2,1-2H3
InChIKeyLZPRITQZCBLRJT-UHFFFAOYSA-N
XLogP4.13
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-3-N-(4-fluorophenyl)benzene-1,3-diamine
CID 80723582
3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine
CID 80721814
5-ethoxy-3-N-thiophen-3-ylbenzene-1,3-diamine
CID 80736004
3-N-(3-chloro-5-fluorophenyl)-5-ethoxybenzene-1,3-diamine
CID 107363634
5-ethoxy-3-N-(2-methylphenyl)benzene-1,3-diamine
CID 80721684
3-N-(2-bromo-5-fluorophenyl)-5-ethoxybenzene-1,3-diamine
CID 107634380
5-ethoxy-3-N-(2-iodophenyl)benzene-1,3-diamine
CID 80722252
3,5-diethoxyaniline
CID 22605063
4-N-(4-ethoxyphenyl)benzene-1,2,4-triamine
CID 106750281
3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine
CID 80722933
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472
3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine
CID 104725826

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-N-(4-methylsulfanylphenyl)benzene-1,3-diamine?
The IUPAC name of 5-ethoxy-3-N-(4-methylsulfanylphenyl)benzene-1,3-diamine (CID 80722731) is 5-ethoxy-3-N-(4-methylsulfanylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-ethoxy-3-N-(4-methylsulfanylphenyl)benzene-1,3-diamine?
The canonical SMILES for 5-ethoxy-3-N-(4-methylsulfanylphenyl)benzene-1,3-diamine is CCOc1cc(N)cc(Nc2ccc(SC)cc2)c1.
What is the InChIKey of 5-ethoxy-3-N-(4-methylsulfanylphenyl)benzene-1,3-diamine?
The InChIKey is LZPRITQZCBLRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-3-18-14-9-11(16)8-13(10-14)17-12-4-6-15(19-2)7-5-12/h4-10,17H,3,16H2,1-2H3.
What are the key properties of 5-ethoxy-3-N-(4-methylsulfanylphenyl)benzene-1,3-diamine?
5-ethoxy-3-N-(4-methylsulfanylphenyl)benzene-1,3-diamine has a molecular weight of 274.39 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-N-(4-methylsulfanylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 80722731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).