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

C17H17NOS — CID 43790401

IUPAC4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol
SMILESCc1c(C(C)Nc2ccc(O)cc2)sc2ccccc12
InChIInChI=1S/C17H17NOS/c1-11-15-5-3-4-6-16(15)20-17(11)12(2)18-13-7-9-14(19)10-8-13/h3-10,12,18-19H,1-2H3
InChIKeyHRSNIGBPKIWTHP-UHFFFAOYSA-N
MW283.40 g/mol
LogP5.09
Rot. Bonds3

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

4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol (PubChem CID 43790401) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol.

Molecular Properties

Compound Name4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol
PubChem CID43790401
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol
SMILESCc1c(C(C)Nc2ccc(O)cc2)sc2ccccc12
InChIInChI=1S/C17H17NOS/c1-11-15-5-3-4-6-16(15)20-17(11)12(2)18-13-7-9-14(19)10-8-13/h3-10,12,18-19H,1-2H3
InChIKeyHRSNIGBPKIWTHP-UHFFFAOYSA-N
XLogP5.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.40
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43764320
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hydroxylamine
CID 82684826
4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 63477540
3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43762871
4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 107619151
(1R)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-phenylethanamine
CID 81351876
2,4-dimethyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43755746
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine
CID 114415554
3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol
CID 43770603
4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43766577
2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 107630952
3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]butan-1-amine
CID 43760500

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol?
The IUPAC name of 4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol (CID 43790401) is 4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol.
What is the SMILES notation for 4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol?
The canonical SMILES for 4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol is Cc1c(C(C)Nc2ccc(O)cc2)sc2ccccc12.
What is the InChIKey of 4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol?
The InChIKey is HRSNIGBPKIWTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-11-15-5-3-4-6-16(15)20-17(11)12(2)18-13-7-9-14(19)10-8-13/h3-10,12,18-19H,1-2H3.
What are the key properties of 4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol?
4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol has a molecular weight of 283.40 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol is sourced from PubChem (CID 43790401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).