3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline

C16H22N2S — CID 115342183

IUPAC3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline
SMILESCc1cc(CNCCCc2cccc(N)c2)sc1C
InChIInChI=1S/C16H22N2S/c1-12-9-16(19-13(12)2)11-18-8-4-6-14-5-3-7-15(17)10-14/h3,5,7,9-10,18H,4,6,8,11,17H2,1-2H3
InChIKeyKAJNNSLKQRZIRZ-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.67
Rot. Bonds6

About 3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline

3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline (PubChem CID 115342183) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline.

Molecular Properties

Compound Name3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline
PubChem CID115342183
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline
SMILESCc1cc(CNCCCc2cccc(N)c2)sc1C
InChIInChI=1S/C16H22N2S/c1-12-9-16(19-13(12)2)11-18-8-4-6-14-5-3-7-15(17)10-14/h3,5,7,9-10,18H,4,6,8,11,17H2,1-2H3
InChIKeyKAJNNSLKQRZIRZ-UHFFFAOYSA-N
XLogP3.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(5-ethylthiophen-2-yl)methylamino]propyl]aniline
CID 106012145
3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethyl]aniline
CID 65350320
3-[3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]aniline
CID 113290648
3-[3-(2-methoxyethylamino)propyl]aniline
CID 115342052
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-thiophen-2-ylethanamine
CID 65244071
3-[3-[(2,2,3,3-tetramethylcyclopropyl)methylamino]propyl]aniline
CID 115342217
N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine
CID 65241403
3-[3-(2,2-dimethylbutylamino)propyl]aniline
CID 103462249
3-[3-(oxan-2-ylmethylamino)propyl]aniline
CID 115341975
3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline
CID 65348148
3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine
CID 65246174
4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline
CID 113290666

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline?
The IUPAC name of 3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline (CID 115342183) is 3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline.
What is the SMILES notation for 3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline?
The canonical SMILES for 3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline is Cc1cc(CNCCCc2cccc(N)c2)sc1C.
What is the InChIKey of 3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline?
The InChIKey is KAJNNSLKQRZIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-12-9-16(19-13(12)2)11-18-8-4-6-14-5-3-7-15(17)10-14/h3,5,7,9-10,18H,4,6,8,11,17H2,1-2H3.
What are the key properties of 3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline?
3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline has a molecular weight of 274.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline is sourced from PubChem (CID 115342183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).