4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine

C12H14N2S — CID 63247673

IUPAC4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
SMILESCc1ccc(NCc2ccsc2)cc1N
InChIInChI=1S/C12H14N2S/c1-9-2-3-11(6-12(9)13)14-7-10-4-5-15-8-10/h2-6,8,14H,7,13H2,1H3
InChIKeyUTKZTRFGAIFFLL-UHFFFAOYSA-N
MW218.33 g/mol
LogP3.25
Rot. Bonds3

About 4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine

4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine (PubChem CID 63247673) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is 4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
PubChem CID63247673
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Name4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
SMILESCc1ccc(NCc2ccsc2)cc1N
InChIInChI=1S/C12H14N2S/c1-9-2-3-11(6-12(9)13)14-7-10-4-5-15-8-10/h2-6,8,14H,7,13H2,1H3
InChIKeyUTKZTRFGAIFFLL-UHFFFAOYSA-N
XLogP3.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,2-dimethyl-5-(thiophen-3-ylmethylamino)benzenesulfonamide
CID 43717517
2-propan-2-yloxy-4-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 83002469
N-[(3,4-dimethylphenyl)methyl]thiophen-3-amine
CID 66349713
4-ethyl-3-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 115758186
3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline
CID 115744205
4-phenyl-N-(thiophen-3-ylmethyl)aniline
CID 43716853
4-(chloromethyl)-N-(thiophen-3-ylmethyl)aniline
CID 65025400
4-bromo-2,6-dimethyl-N-(thiophen-3-ylmethyl)aniline
CID 43646117
N-(thiophen-3-ylmethyl)-1,3-dihydro-2-benzofuran-5-amine
CID 115881527
2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide
CID 63243385
N-[(3-chloro-4-methylphenyl)methyl]thiophen-3-amine
CID 106816916
4-methyl-1-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-diamine
CID 62912507

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine (CID 63247673) is 4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine is Cc1ccc(NCc2ccsc2)cc1N.
What is the InChIKey of 4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine?
The InChIKey is UTKZTRFGAIFFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-9-2-3-11(6-12(9)13)14-7-10-4-5-15-8-10/h2-6,8,14H,7,13H2,1H3.
What are the key properties of 4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine?
4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine has a molecular weight of 218.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 63247673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).