4-[2-[2-(1-benzothiophen-7-yl)ethoxy]ethyl-methylamino]butan-2-ol

C17H25NO2S — CID 71187935

IUPAC4-[2-[2-(1-benzothiophen-7-yl)ethoxy]ethyl-methylamino]butan-2-ol
SMILESCC(O)CCN(C)CCOCCc1cccc2ccsc12
InChIInChI=1S/C17H25NO2S/c1-14(19)6-9-18(2)10-12-20-11-7-15-4-3-5-16-8-13-21-17(15)16/h3-5,8,13-14,19H,6-7,9-12H2,1-2H3
InChIKeyQUEKAHXQLPQIDQ-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.16
Rot. Bonds9

About 4-[2-[2-(1-benzothiophen-7-yl)ethoxy]ethyl-methylamino]butan-2-ol

4-[2-[2-(1-benzothiophen-7-yl)ethoxy]ethyl-methylamino]butan-2-ol (PubChem CID 71187935) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-[2-[2-(1-benzothiophen-7-yl)ethoxy]ethyl-methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[2-[2-(1-benzothiophen-7-yl)ethoxy]ethyl-methylamino]butan-2-ol
PubChem CID71187935
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name4-[2-[2-(1-benzothiophen-7-yl)ethoxy]ethyl-methylamino]butan-2-ol
SMILESCC(O)CCN(C)CCOCCc1cccc2ccsc12
InChIInChI=1S/C17H25NO2S/c1-14(19)6-9-18(2)10-12-20-11-7-15-4-3-5-16-8-13-21-17(15)16/h3-5,8,13-14,19H,6-7,9-12H2,1-2H3
InChIKeyQUEKAHXQLPQIDQ-UHFFFAOYSA-N
XLogP3.16
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzothiophen-7-yl)pentan-3-ol
CID 81147774
4-(1-benzothiophen-7-yl)-N-methylbutan-2-amine
CID 81147000
4-[methyl(2-propoxyethyl)amino]butan-2-ol
CID 106456260
7-(3-chloropentyl)-1-benzothiophene
CID 81147007
7-(bromomethyl)-1-benzothiophene
CID 10751761
1-(1-benzothiophen-7-yl)-N-methylpentan-3-amine
CID 81148451
7-(3-chloropropyl)-1-benzothiophene
CID 81146584
N,N-dimethyl-2-(2-naphthalen-1-ylethoxy)ethanamine;hydrochloride
CID 22666549
4-[methyl-[2-(2-methylphenoxy)ethyl]amino]butan-2-ol
CID 111488563
1-(1-benzothiophen-7-ylamino)propan-2-ol
CID 131140520
4-[(3-methoxythiophen-2-yl)methyl-methylamino]butan-2-ol
CID 115883078
1-(1-benzothiophen-7-yl)-3-(4-methylphenyl)propan-1-ol
CID 105119163

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1-benzothiophen-7-yl)ethoxy]ethyl-methylamino]butan-2-ol?
The IUPAC name of 4-[2-[2-(1-benzothiophen-7-yl)ethoxy]ethyl-methylamino]butan-2-ol (CID 71187935) is 4-[2-[2-(1-benzothiophen-7-yl)ethoxy]ethyl-methylamino]butan-2-ol.
What is the SMILES notation for 4-[2-[2-(1-benzothiophen-7-yl)ethoxy]ethyl-methylamino]butan-2-ol?
The canonical SMILES for 4-[2-[2-(1-benzothiophen-7-yl)ethoxy]ethyl-methylamino]butan-2-ol is CC(O)CCN(C)CCOCCc1cccc2ccsc12.
What is the InChIKey of 4-[2-[2-(1-benzothiophen-7-yl)ethoxy]ethyl-methylamino]butan-2-ol?
The InChIKey is QUEKAHXQLPQIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-14(19)6-9-18(2)10-12-20-11-7-15-4-3-5-16-8-13-21-17(15)16/h3-5,8,13-14,19H,6-7,9-12H2,1-2H3.
What are the key properties of 4-[2-[2-(1-benzothiophen-7-yl)ethoxy]ethyl-methylamino]butan-2-ol?
4-[2-[2-(1-benzothiophen-7-yl)ethoxy]ethyl-methylamino]butan-2-ol has a molecular weight of 307.46 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1-benzothiophen-7-yl)ethoxy]ethyl-methylamino]butan-2-ol is sourced from PubChem (CID 71187935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).