3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine

C17H27NS — CID 79220840

IUPAC3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
SMILESCC(C)CNCC(C)(C)CC1CSc2ccccc21
InChIInChI=1S/C17H27NS/c1-13(2)10-18-12-17(3,4)9-14-11-19-16-8-6-5-7-15(14)16/h5-8,13-14,18H,9-12H2,1-4H3
InChIKeyWNSKXPULCDJNGM-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.54
Rot. Bonds6

About 3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine

3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine (PubChem CID 79220840) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
PubChem CID79220840
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
SMILESCC(C)CNCC(C)(C)CC1CSc2ccccc21
InChIInChI=1S/C17H27NS/c1-13(2)10-18-12-17(3,4)9-14-11-19-16-8-6-5-7-15(14)16/h5-8,13-14,18H,9-12H2,1-4H3
InChIKeyWNSKXPULCDJNGM-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81016520
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclopentyl]methyl]-2-methylpropan-1-amine
CID 79215728
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 79220843
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
N-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 79221450
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine
CID 79215045
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-phenylpropan-1-amine
CID 104591357
3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene
CID 79221601
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79218320
2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine
CID 113407264
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine
CID 113287462

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine (CID 79220840) is 3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine is CC(C)CNCC(C)(C)CC1CSc2ccccc21.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine?
The InChIKey is WNSKXPULCDJNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-13(2)10-18-12-17(3,4)9-14-11-19-16-8-6-5-7-15(14)16/h5-8,13-14,18H,9-12H2,1-4H3.
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine?
3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine has a molecular weight of 277.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine is sourced from PubChem (CID 79220840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).