1-(2,5-dimethylthiophen-3-yl)-N-[(1-methylbenzotriazol-4-yl)methyl]ethanamine

C16H20N4S — CID 166311221

IUPAC1-(2,5-dimethylthiophen-3-yl)-N-[(1-methylbenzotriazol-4-yl)methyl]ethanamine
SMILESCc1cc(C(C)NCc2cccc3c2nnn3C)c(C)s1
InChIInChI=1S/C16H20N4S/c1-10-8-14(12(3)21-10)11(2)17-9-13-6-5-7-15-16(13)18-19-20(15)4/h5-8,11,17H,9H2,1-4H3
InChIKeyKLPHYPHPGPXXNX-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.50
Rot. Bonds4

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

1-(2,5-dimethylthiophen-3-yl)-N-[(1-methylbenzotriazol-4-yl)methyl]ethanamine (PubChem CID 166311221) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-N-[(1-methylbenzotriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-N-[(1-methylbenzotriazol-4-yl)methyl]ethanamine
PubChem CID166311221
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-N-[(1-methylbenzotriazol-4-yl)methyl]ethanamine
SMILESCc1cc(C(C)NCc2cccc3c2nnn3C)c(C)s1
InChIInChI=1S/C16H20N4S/c1-10-8-14(12(3)21-10)11(2)17-9-13-6-5-7-15-16(13)18-19-20(15)4/h5-8,11,17H,9H2,1-4H3
InChIKeyKLPHYPHPGPXXNX-UHFFFAOYSA-N
XLogP3.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethylthiophen-3-yl)-N-[(1-methylindazol-3-yl)methyl]ethanamine
CID 63000435
2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]aniline
CID 66418816
N-[(2,6-dichlorophenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 43432404
1-(2,5-dimethylthiophen-3-yl)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]ethanamine
CID 61374587
N-[(2,6-difluorophenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 43737410
N-[[2-(difluoromethoxy)phenyl]methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 43098513
1-(2,5-dimethylthiophen-3-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43737489
N-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 106862491
2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol
CID 63324725
2-[4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]triazol-1-yl]ethanol
CID 66270187
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propan-1-amine
CID 43200455
1-(2,5-dimethylthiophen-3-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 86931333

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-N-[(1-methylbenzotriazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-N-[(1-methylbenzotriazol-4-yl)methyl]ethanamine (CID 166311221) is 1-(2,5-dimethylthiophen-3-yl)-N-[(1-methylbenzotriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-N-[(1-methylbenzotriazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-N-[(1-methylbenzotriazol-4-yl)methyl]ethanamine is Cc1cc(C(C)NCc2cccc3c2nnn3C)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-N-[(1-methylbenzotriazol-4-yl)methyl]ethanamine?
The InChIKey is KLPHYPHPGPXXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-10-8-14(12(3)21-10)11(2)17-9-13-6-5-7-15-16(13)18-19-20(15)4/h5-8,11,17H,9H2,1-4H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-N-[(1-methylbenzotriazol-4-yl)methyl]ethanamine?
1-(2,5-dimethylthiophen-3-yl)-N-[(1-methylbenzotriazol-4-yl)methyl]ethanamine has a molecular weight of 300.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-N-[(1-methylbenzotriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 166311221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).