3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine

C14H18N2S — CID 65246174

IUPAC3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1NCc1cc(C)c(C)s1
InChIInChI=1S/C14H18N2S/c1-9-4-5-12(15)7-14(9)16-8-13-6-10(2)11(3)17-13/h4-7,16H,8,15H2,1-3H3
InChIKeyVZIHTRYTDJXXEB-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.87
Rot. Bonds3

About 3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine

3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine (PubChem CID 65246174) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine
PubChem CID65246174
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1NCc1cc(C)c(C)s1
InChIInChI=1S/C14H18N2S/c1-9-4-5-12(15)7-14(9)16-8-13-6-10(2)11(3)17-13/h4-7,16H,8,15H2,1-3H3
InChIKeyVZIHTRYTDJXXEB-UHFFFAOYSA-N
XLogP3.87
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine (CID 65246174) is 3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine is Cc1ccc(N)cc1NCc1cc(C)c(C)s1.
What is the InChIKey of 3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine?
The InChIKey is VZIHTRYTDJXXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-9-4-5-12(15)7-14(9)16-8-13-6-10(2)11(3)17-13/h4-7,16H,8,15H2,1-3H3.
What are the key properties of 3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine?
3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine has a molecular weight of 246.38 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 65246174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).