2-(2-amino-3,4-dimethylphenyl)-1-(1-benzothiophen-3-yl)ethanol

C18H19NOS — CID 174548409

IUPAC2-(2-amino-3,4-dimethylphenyl)-1-(1-benzothiophen-3-yl)ethanol
SMILESCc1ccc(CC(O)c2csc3ccccc23)c(N)c1C
InChIInChI=1S/C18H19NOS/c1-11-7-8-13(18(19)12(11)2)9-16(20)15-10-21-17-6-4-3-5-14(15)17/h3-8,10,16,20H,9,19H2,1-2H3
InChIKeyZCEXSKAJLZGESQ-UHFFFAOYSA-N
MW297.42 g/mol
LogP4.38
Rot. Bonds3

About 2-(2-amino-3,4-dimethylphenyl)-1-(1-benzothiophen-3-yl)ethanol

2-(2-amino-3,4-dimethylphenyl)-1-(1-benzothiophen-3-yl)ethanol (PubChem CID 174548409) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-(2-amino-3,4-dimethylphenyl)-1-(1-benzothiophen-3-yl)ethanol.

Molecular Properties

Compound Name2-(2-amino-3,4-dimethylphenyl)-1-(1-benzothiophen-3-yl)ethanol
PubChem CID174548409
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name2-(2-amino-3,4-dimethylphenyl)-1-(1-benzothiophen-3-yl)ethanol
SMILESCc1ccc(CC(O)c2csc3ccccc23)c(N)c1C
InChIInChI=1S/C18H19NOS/c1-11-7-8-13(18(19)12(11)2)9-16(20)15-10-21-17-6-4-3-5-14(15)17/h3-8,10,16,20H,9,19H2,1-2H3
InChIKeyZCEXSKAJLZGESQ-UHFFFAOYSA-N
XLogP4.38
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3,4-dimethylphenyl)-1-(1-benzothiophen-3-yl)ethanol?
The IUPAC name of 2-(2-amino-3,4-dimethylphenyl)-1-(1-benzothiophen-3-yl)ethanol (CID 174548409) is 2-(2-amino-3,4-dimethylphenyl)-1-(1-benzothiophen-3-yl)ethanol.
What is the SMILES notation for 2-(2-amino-3,4-dimethylphenyl)-1-(1-benzothiophen-3-yl)ethanol?
The canonical SMILES for 2-(2-amino-3,4-dimethylphenyl)-1-(1-benzothiophen-3-yl)ethanol is Cc1ccc(CC(O)c2csc3ccccc23)c(N)c1C.
What is the InChIKey of 2-(2-amino-3,4-dimethylphenyl)-1-(1-benzothiophen-3-yl)ethanol?
The InChIKey is ZCEXSKAJLZGESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-11-7-8-13(18(19)12(11)2)9-16(20)15-10-21-17-6-4-3-5-14(15)17/h3-8,10,16,20H,9,19H2,1-2H3.
What are the key properties of 2-(2-amino-3,4-dimethylphenyl)-1-(1-benzothiophen-3-yl)ethanol?
2-(2-amino-3,4-dimethylphenyl)-1-(1-benzothiophen-3-yl)ethanol has a molecular weight of 297.42 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3,4-dimethylphenyl)-1-(1-benzothiophen-3-yl)ethanol is sourced from PubChem (CID 174548409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).