1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol

C19H23NOS — CID 130240773

IUPAC1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
SMILESC=C(O)c1c(-c2ccccc2CN)sc2c1CC(C)(C)CC2
InChIInChI=1S/C19H23NOS/c1-12(21)17-15-10-19(2,3)9-8-16(15)22-18(17)14-7-5-4-6-13(14)11-20/h4-7,21H,1,8-11,20H2,2-3H3
InChIKeyAJBKFNPFWGPKLE-UHFFFAOYSA-N
MW313.47 g/mol
LogP4.92
Rot. Bonds3

About 1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol

1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol (PubChem CID 130240773) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol.

Molecular Properties

Compound Name1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
PubChem CID130240773
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
SMILESC=C(O)c1c(-c2ccccc2CN)sc2c1CC(C)(C)CC2
InChIInChI=1S/C19H23NOS/c1-12(21)17-15-10-19(2,3)9-8-16(15)22-18(17)14-7-5-4-6-13(14)11-20/h4-7,21H,1,8-11,20H2,2-3H3
InChIKeyAJBKFNPFWGPKLE-UHFFFAOYSA-N
XLogP4.92
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
The IUPAC name of 1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol (CID 130240773) is 1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol.
What is the SMILES notation for 1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
The canonical SMILES for 1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol is C=C(O)c1c(-c2ccccc2CN)sc2c1CC(C)(C)CC2.
What is the InChIKey of 1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
The InChIKey is AJBKFNPFWGPKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-12(21)17-15-10-19(2,3)9-8-16(15)22-18(17)14-7-5-4-6-13(14)11-20/h4-7,21H,1,8-11,20H2,2-3H3.
What are the key properties of 1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol has a molecular weight of 313.47 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol is sourced from PubChem (CID 130240773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).