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

C16H23NOS — CID 66091326

IUPAC3-methyl-4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]butan-1-ol
SMILESCc1c(C(C)NCC(C)CCO)sc2ccccc12
InChIInChI=1S/C16H23NOS/c1-11(8-9-18)10-17-13(3)16-12(2)14-6-4-5-7-15(14)19-16/h4-7,11,13,17-18H,8-10H2,1-3H3
InChIKeyCGAYFQHAYTXTEW-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.88
Rot. Bonds6

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

3-methyl-4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]butan-1-ol (PubChem CID 66091326) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 3-methyl-4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]butan-1-ol
PubChem CID66091326
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name3-methyl-4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]butan-1-ol
SMILESCc1c(C(C)NCC(C)CCO)sc2ccccc12
InChIInChI=1S/C16H23NOS/c1-11(8-9-18)10-17-13(3)16-12(2)14-6-4-5-7-15(14)19-16/h4-7,11,13,17-18H,8-10H2,1-3H3
InChIKeyCGAYFQHAYTXTEW-UHFFFAOYSA-N
XLogP3.88
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]butan-1-ol?
The IUPAC name of 3-methyl-4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]butan-1-ol (CID 66091326) is 3-methyl-4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]butan-1-ol.
What is the SMILES notation for 3-methyl-4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]butan-1-ol?
The canonical SMILES for 3-methyl-4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]butan-1-ol is Cc1c(C(C)NCC(C)CCO)sc2ccccc12.
What is the InChIKey of 3-methyl-4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]butan-1-ol?
The InChIKey is CGAYFQHAYTXTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-11(8-9-18)10-17-13(3)16-12(2)14-6-4-5-7-15(14)19-16/h4-7,11,13,17-18H,8-10H2,1-3H3.
What are the key properties of 3-methyl-4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]butan-1-ol?
3-methyl-4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]butan-1-ol has a molecular weight of 277.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]butan-1-ol is sourced from PubChem (CID 66091326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).