4-methyl-1-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]pentan-2-ol

C17H25NOS — CID 104578742

IUPAC4-methyl-1-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]pentan-2-ol
SMILESCc1c(C(C)NCC(O)CC(C)C)sc2ccccc12
InChIInChI=1S/C17H25NOS/c1-11(2)9-14(19)10-18-13(4)17-12(3)15-7-5-6-8-16(15)20-17/h5-8,11,13-14,18-19H,9-10H2,1-4H3
InChIKeyDJIRQGLIUCMZIM-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.27
Rot. Bonds6

About 4-methyl-1-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]pentan-2-ol

4-methyl-1-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]pentan-2-ol (PubChem CID 104578742) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 4-methyl-1-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]pentan-2-ol.

Molecular Properties

Compound Name4-methyl-1-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]pentan-2-ol
PubChem CID104578742
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name4-methyl-1-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]pentan-2-ol
SMILESCc1c(C(C)NCC(O)CC(C)C)sc2ccccc12
InChIInChI=1S/C17H25NOS/c1-11(2)9-14(19)10-18-13(4)17-12(3)15-7-5-6-8-16(15)20-17/h5-8,11,13-14,18-19H,9-10H2,1-4H3
InChIKeyDJIRQGLIUCMZIM-UHFFFAOYSA-N
XLogP4.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-Benzo[b]thiophen-2-yl-cyclohexyl)-piperidin-3-ol
CID 10041416
Ethanol, 2-(N-((benzo(b)thien-3-yl)methyl)-N-ethylamino)-, hydrochloride
CID 202059
2-[(1-Benzothien-3-ylmethyl)(2-hydroxyethyl)amino]ethanol
CID 15945608
3-(1-Benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol
CID 2738523
3-[1-(1-Benzothiophen-2-ylmethyl)piperidin-4-yl]-1-[(1-ethylpyrrolidin-2-yl)methylamino]propan-1-ol
CID 162671968
Ethanol, 2-(N-ethyl-N-((5-methylbenzo(b)thien-3-yl)methyl)amino)-, hydrochloride
CID 23788
Ethanol, 2-(((5-fluorobenzo(b)thien-3-yl)methyl)isopropylamino)-, hydrochloride
CID 205148
2-[(4,5,6,7-Tetrahydro-1-benzothien-3-ylmethyl)amino]propan-1-ol
CID 50970832
N-(1-benzothiophen-2-ylmethyl)-3-methyloxetan-3-amine
CID 145964215
2-[1-Benzothiophen-3-ylmethyl(2-hydroxyethyl)amino]ethanol
CID 825753
2-(1-Benzothiophen-3-ylmethylamino)-1-phenylethanol
CID 2826154
2-[1-Benzothiophen-3-ylmethyl(ethyl)amino]ethanol
CID 202060

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]pentan-2-ol?
The IUPAC name of 4-methyl-1-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]pentan-2-ol (CID 104578742) is 4-methyl-1-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]pentan-2-ol.
What is the SMILES notation for 4-methyl-1-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]pentan-2-ol?
The canonical SMILES for 4-methyl-1-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]pentan-2-ol is Cc1c(C(C)NCC(O)CC(C)C)sc2ccccc12.
What is the InChIKey of 4-methyl-1-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]pentan-2-ol?
The InChIKey is DJIRQGLIUCMZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-11(2)9-14(19)10-18-13(4)17-12(3)15-7-5-6-8-16(15)20-17/h5-8,11,13-14,18-19H,9-10H2,1-4H3.
What are the key properties of 4-methyl-1-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]pentan-2-ol?
4-methyl-1-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]pentan-2-ol has a molecular weight of 291.46 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]pentan-2-ol is sourced from PubChem (CID 104578742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).