N-[(3-ethyl-5,6-dimethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine

C17H25NS — CID 104843331

IUPACN-[(3-ethyl-5,6-dimethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine
SMILESCCc1c(CNC(C)(C)C)sc2cc(C)c(C)cc12
InChIInChI=1S/C17H25NS/c1-7-13-14-8-11(2)12(3)9-15(14)19-16(13)10-18-17(4,5)6/h8-9,18H,7,10H2,1-6H3
InChIKeyYIFYJLMYEDPRHK-UHFFFAOYSA-N
MW275.46 g/mol
LogP4.97
Rot. Bonds3

About N-[(3-ethyl-5,6-dimethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine

N-[(3-ethyl-5,6-dimethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine (PubChem CID 104843331) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is N-[(3-ethyl-5,6-dimethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-ethyl-5,6-dimethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine
PubChem CID104843331
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC NameN-[(3-ethyl-5,6-dimethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine
SMILESCCc1c(CNC(C)(C)C)sc2cc(C)c(C)cc12
InChIInChI=1S/C17H25NS/c1-7-13-14-8-11(2)12(3)9-15(14)19-16(13)10-18-17(4,5)6/h8-9,18H,7,10H2,1-6H3
InChIKeyYIFYJLMYEDPRHK-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5,6-dimethyl-3-propyl-1-benzothiophen-2-yl)methyl]propan-2-amine
CID 114378175
[3-(methoxymethyl)-5,6-dimethyl-1-benzothiophen-2-yl]methanamine
CID 114378169
N-[[4-ethyl-2-(3-fluoro-4-methylphenyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 104841964
N-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine
CID 81049134
2-methyl-N-[(3,5,6-trimethyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81048795
N-[[3-(ethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]-2-methylpropan-2-amine
CID 62445056
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-methylpropan-2-amine
CID 79981229
2-methyl-N-[[3-(oxetan-3-yloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
CID 102608206
N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]-2-methylpropan-2-amine
CID 63501583
N-[[4-(3,4-dimethylphenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 65208956
5-ethyl-4-iodo-6-methyl-1-benzothiophene
CID 130827103
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 22251747

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-5,6-dimethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(3-ethyl-5,6-dimethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine (CID 104843331) is N-[(3-ethyl-5,6-dimethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(3-ethyl-5,6-dimethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(3-ethyl-5,6-dimethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine is CCc1c(CNC(C)(C)C)sc2cc(C)c(C)cc12.
What is the InChIKey of N-[(3-ethyl-5,6-dimethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine?
The InChIKey is YIFYJLMYEDPRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NS/c1-7-13-14-8-11(2)12(3)9-15(14)19-16(13)10-18-17(4,5)6/h8-9,18H,7,10H2,1-6H3.
What are the key properties of N-[(3-ethyl-5,6-dimethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine?
N-[(3-ethyl-5,6-dimethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine has a molecular weight of 275.46 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-5,6-dimethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 104843331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).