1-[1-(aminomethyl)-2,3-dihydroinden-1-yl]-1-(3-methylthiophen-2-yl)ethanol

C17H21NOS — CID 79125723

IUPAC1-[1-(aminomethyl)-2,3-dihydroinden-1-yl]-1-(3-methylthiophen-2-yl)ethanol
SMILESCc1ccsc1C(C)(O)C1(CN)CCc2ccccc21
InChIInChI=1S/C17H21NOS/c1-12-8-10-20-15(12)16(2,19)17(11-18)9-7-13-5-3-4-6-14(13)17/h3-6,8,10,19H,7,9,11,18H2,1-2H3
InChIKeyVBNQILKKUQHEHJ-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.11
Rot. Bonds3

About 1-[1-(aminomethyl)-2,3-dihydroinden-1-yl]-1-(3-methylthiophen-2-yl)ethanol

1-[1-(aminomethyl)-2,3-dihydroinden-1-yl]-1-(3-methylthiophen-2-yl)ethanol (PubChem CID 79125723) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-2,3-dihydroinden-1-yl]-1-(3-methylthiophen-2-yl)ethanol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-2,3-dihydroinden-1-yl]-1-(3-methylthiophen-2-yl)ethanol
PubChem CID79125723
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name1-[1-(aminomethyl)-2,3-dihydroinden-1-yl]-1-(3-methylthiophen-2-yl)ethanol
SMILESCc1ccsc1C(C)(O)C1(CN)CCc2ccccc21
InChIInChI=1S/C17H21NOS/c1-12-8-10-20-15(12)16(2,19)17(11-18)9-7-13-5-3-4-6-14(13)17/h3-6,8,10,19H,7,9,11,18H2,1-2H3
InChIKeyVBNQILKKUQHEHJ-UHFFFAOYSA-N
XLogP3.11
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-2,3-dihydroinden-1-yl]-1-(3-methylthiophen-2-yl)ethanol?
The IUPAC name of 1-[1-(aminomethyl)-2,3-dihydroinden-1-yl]-1-(3-methylthiophen-2-yl)ethanol (CID 79125723) is 1-[1-(aminomethyl)-2,3-dihydroinden-1-yl]-1-(3-methylthiophen-2-yl)ethanol.
What is the SMILES notation for 1-[1-(aminomethyl)-2,3-dihydroinden-1-yl]-1-(3-methylthiophen-2-yl)ethanol?
The canonical SMILES for 1-[1-(aminomethyl)-2,3-dihydroinden-1-yl]-1-(3-methylthiophen-2-yl)ethanol is Cc1ccsc1C(C)(O)C1(CN)CCc2ccccc21.
What is the InChIKey of 1-[1-(aminomethyl)-2,3-dihydroinden-1-yl]-1-(3-methylthiophen-2-yl)ethanol?
The InChIKey is VBNQILKKUQHEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-12-8-10-20-15(12)16(2,19)17(11-18)9-7-13-5-3-4-6-14(13)17/h3-6,8,10,19H,7,9,11,18H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)-2,3-dihydroinden-1-yl]-1-(3-methylthiophen-2-yl)ethanol?
1-[1-(aminomethyl)-2,3-dihydroinden-1-yl]-1-(3-methylthiophen-2-yl)ethanol has a molecular weight of 287.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-2,3-dihydroinden-1-yl]-1-(3-methylthiophen-2-yl)ethanol is sourced from PubChem (CID 79125723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).