2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol

C16H19NOS — CID 62841470

IUPAC2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol
SMILESCC(NC1CCCc2sccc21)c1ccccc1O
InChIInChI=1S/C16H19NOS/c1-11(12-5-2-3-7-15(12)18)17-14-6-4-8-16-13(14)9-10-19-16/h2-3,5,7,9-11,14,17-18H,4,6,8H2,1H3
InChIKeySQGRMDYHTWHHAR-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.18
Rot. Bonds3

About 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol

2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol (PubChem CID 62841470) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol.

Molecular Properties

Compound Name2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol
PubChem CID62841470
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol
SMILESCC(NC1CCCc2sccc21)c1ccccc1O
InChIInChI=1S/C16H19NOS/c1-11(12-5-2-3-7-15(12)18)17-14-6-4-8-16-13(14)9-10-19-16/h2-3,5,7,9-11,14,17-18H,4,6,8H2,1H3
InChIKeySQGRMDYHTWHHAR-UHFFFAOYSA-N
XLogP4.18
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81376952
N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842628
N-[(1R)-1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81351326
N-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841258
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 65197527
N-[(1R)-1-cyclopentylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81393881
N-[(1S)-1-(3-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81366575
N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842289
N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81405087
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 62840901
(2R)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 103922414
N-[1-(3,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841811

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol?
The IUPAC name of 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol (CID 62841470) is 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol.
What is the SMILES notation for 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol?
The canonical SMILES for 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol is CC(NC1CCCc2sccc21)c1ccccc1O.
What is the InChIKey of 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol?
The InChIKey is SQGRMDYHTWHHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-11(12-5-2-3-7-15(12)18)17-14-6-4-8-16-13(14)9-10-19-16/h2-3,5,7,9-11,14,17-18H,4,6,8H2,1H3.
What are the key properties of 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol?
2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol has a molecular weight of 273.40 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol is sourced from PubChem (CID 62841470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).