N-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine

C18H29NS — CID 79221450

IUPACN-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
SMILESCCC(C)(CNC(C)(C)C)CC1CSc2ccccc21
InChIInChI=1S/C18H29NS/c1-6-18(5,13-19-17(2,3)4)11-14-12-20-16-10-8-7-9-15(14)16/h7-10,14,19H,6,11-13H2,1-5H3
InChIKeyYNSQRFLMADWENX-UHFFFAOYSA-N
MW291.50 g/mol
LogP5.07
Rot. Bonds5

About N-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine

N-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine (PubChem CID 79221450) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is N-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
PubChem CID79221450
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC NameN-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
SMILESCCC(C)(CNC(C)(C)C)CC1CSc2ccccc21
InChIInChI=1S/C18H29NS/c1-6-18(5,13-19-17(2,3)4)11-14-12-20-16-10-8-7-9-15(14)16/h7-10,14,19H,6,11-13H2,1-5H3
InChIKeyYNSQRFLMADWENX-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene
CID 79226401
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid
CID 79220900
3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
CID 79220840
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethoxymethanamine
CID 79221788
ethyl 2-(2,3-dihydro-1-benzothiophen-3-yl)acetate
CID 19081469
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899475
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propylaniline
CID 79220693
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
3-[(2-ethoxyphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79403765
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-2,2-dimethylpropanamide
CID 114167217
3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline
CID 107633521

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine?
The IUPAC name of N-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine (CID 79221450) is N-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine.
What is the SMILES notation for N-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine?
The canonical SMILES for N-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine is CCC(C)(CNC(C)(C)C)CC1CSc2ccccc21.
What is the InChIKey of N-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine?
The InChIKey is YNSQRFLMADWENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-6-18(5,13-19-17(2,3)4)11-14-12-20-16-10-8-7-9-15(14)16/h7-10,14,19H,6,11-13H2,1-5H3.
What are the key properties of N-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine?
N-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine has a molecular weight of 291.50 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine is sourced from PubChem (CID 79221450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).