4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine

C18H29NS — CID 81016520

IUPAC4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCC(C)C(C)CC1CSc2ccccc21
InChIInChI=1S/C18H29NS/c1-13(2)10-19-11-15(4)14(3)9-16-12-20-18-8-6-5-7-17(16)18/h5-8,13-16,19H,9-12H2,1-4H3
InChIKeyMRXAGARSLKVXOW-UHFFFAOYSA-N
MW291.50 g/mol
LogP4.78
Rot. Bonds7

About 4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine

4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 81016520) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
PubChem CID81016520
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC Name4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCC(C)C(C)CC1CSc2ccccc21
InChIInChI=1S/C18H29NS/c1-13(2)10-19-11-15(4)14(3)9-16-12-20-18-8-6-5-7-17(16)18/h5-8,13-16,19H,9-12H2,1-4H3
InChIKeyMRXAGARSLKVXOW-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
CID 79220840
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N,3-dimethylbutan-1-amine
CID 79221531
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclopentyl]methyl]-2-methylpropan-1-amine
CID 79215728
3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene
CID 79220831
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene
CID 79226883
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
2-cyclopentyl-3-(2,3-dihydro-1-benzothiophen-3-yl)-N-propan-2-ylpropan-1-amine
CID 115926687
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-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine
CID 79221584

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine (CID 81016520) is 4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine is CC(C)CNCC(C)C(C)CC1CSc2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is MRXAGARSLKVXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-13(2)10-19-11-15(4)14(3)9-16-12-20-18-8-6-5-7-17(16)18/h5-8,13-16,19H,9-12H2,1-4H3.
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 291.50 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 81016520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).