2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol

C14H19NOS — CID 115137486

IUPAC2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)N(C)c1csc2ccccc12
InChIInChI=1S/C14H19NOS/c1-10(2)12(8-16)15(3)13-9-17-14-7-5-4-6-11(13)14/h4-7,9-10,12,16H,8H2,1-3H3
InChIKeyGGKNFOKXDDVZLK-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.35
Rot. Bonds4

About 2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol

2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol (PubChem CID 115137486) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol
PubChem CID115137486
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)N(C)c1csc2ccccc12
InChIInChI=1S/C14H19NOS/c1-10(2)12(8-16)15(3)13-9-17-14-7-5-4-6-11(13)14/h4-7,9-10,12,16H,8H2,1-3H3
InChIKeyGGKNFOKXDDVZLK-UHFFFAOYSA-N
XLogP3.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-(1-benzothiophen-3-yl)-2-N-methylpropane-1,2-diamine
CID 117039948
N-(1-benzothiophen-3-yl)-2-hydroxy-N-methylacetamide
CID 115139778
N'-(1-benzothiophen-3-yl)-N,N'-dimethylmethanediamine
CID 115226761
2-(1-benzothiophen-3-ylamino)-3-methylbutan-1-ol
CID 115137355
2-(aminomethyl)-N-(1-benzothiophen-3-yl)-N-methylbutanamide
CID 115186945
1-benzothiophen-3-yl(methyl)cyanamide
CID 117043270
3-(propan-2-yloxymethyl)-1-benzothiophene
CID 117170953
4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one
CID 115235591
N-(1-benzothiophen-3-yl)-N-methyl-2-(methylamino)acetamide
CID 115151908
1-(1-benzothiophen-3-yl)-N,N-dimethylethanamine
CID 116914688
2-N,3-dimethyl-2-N-naphthalen-1-ylbutane-1,2-diamine
CID 115138094
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol (CID 115137486) is 2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol is CC(C)C(CO)N(C)c1csc2ccccc12.
What is the InChIKey of 2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol?
The InChIKey is GGKNFOKXDDVZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-10(2)12(8-16)15(3)13-9-17-14-7-5-4-6-11(13)14/h4-7,9-10,12,16H,8H2,1-3H3.
What are the key properties of 2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol?
2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol has a molecular weight of 249.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol is sourced from PubChem (CID 115137486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).