1-(1-benzothiophen-4-yloxy)-1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol

C21H23NO2S — CID 67871953

IUPAC1-(1-benzothiophen-4-yloxy)-1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol
SMILESCC(O)C(NC1CCc2ccccc2C1)Oc1cccc2sccc12
InChIInChI=1S/C21H23NO2S/c1-14(23)21(24-19-7-4-8-20-18(19)11-12-25-20)22-17-10-9-15-5-2-3-6-16(15)13-17/h2-8,11-12,14,17,21-23H,9-10,13H2,1H3
InChIKeySJEFUQGYWLOMRB-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.13
Rot. Bonds5

About 1-(1-benzothiophen-4-yloxy)-1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol

1-(1-benzothiophen-4-yloxy)-1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol (PubChem CID 67871953) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-(1-benzothiophen-4-yloxy)-1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-4-yloxy)-1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol
PubChem CID67871953
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name1-(1-benzothiophen-4-yloxy)-1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol
SMILESCC(O)C(NC1CCc2ccccc2C1)Oc1cccc2sccc12
InChIInChI=1S/C21H23NO2S/c1-14(23)21(24-19-7-4-8-20-18(19)11-12-25-20)22-17-10-9-15-5-2-3-6-16(15)13-17/h2-8,11-12,14,17,21-23H,9-10,13H2,1H3
InChIKeySJEFUQGYWLOMRB-UHFFFAOYSA-N
XLogP4.13
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzofuran-7-yloxy)-1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride
CID 67884292
1-(cyclopentylamino)-1-naphthalen-1-yloxypropan-2-ol
CID 67826835
N-(1-thiophen-2-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 55153023
N-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 81351587
(2S)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]butan-1-ol
CID 93026650
N-(1-methoxypropan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 43223105
N-(1-thiophen-2-ylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 63454457
3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43787522
(2S)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-1-ol;hydrochloride
CID 91662998
N,N-dimethyl-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propanamide
CID 43226352
1-(1,2-benzothiazol-4-yloxy)-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride
CID 14750999
1-(9H-carbazol-4-yloxy)-1-(piperidin-4-ylamino)propan-2-ol
CID 69126039

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-4-yloxy)-1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol?
The IUPAC name of 1-(1-benzothiophen-4-yloxy)-1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol (CID 67871953) is 1-(1-benzothiophen-4-yloxy)-1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(1-benzothiophen-4-yloxy)-1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(1-benzothiophen-4-yloxy)-1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol is CC(O)C(NC1CCc2ccccc2C1)Oc1cccc2sccc12.
What is the InChIKey of 1-(1-benzothiophen-4-yloxy)-1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol?
The InChIKey is SJEFUQGYWLOMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-14(23)21(24-19-7-4-8-20-18(19)11-12-25-20)22-17-10-9-15-5-2-3-6-16(15)13-17/h2-8,11-12,14,17,21-23H,9-10,13H2,1H3.
What are the key properties of 1-(1-benzothiophen-4-yloxy)-1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol?
1-(1-benzothiophen-4-yloxy)-1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol has a molecular weight of 353.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-4-yloxy)-1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol is sourced from PubChem (CID 67871953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).