1-[(5-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-4-ol

C14H14BrNOS — CID 54900064

IUPAC1-[(5-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-4-ol
SMILESOc1cccc2c1CCC2NCc1ccc(Br)s1
InChIInChI=1S/C14H14BrNOS/c15-14-7-4-9(18-14)8-16-12-6-5-11-10(12)2-1-3-13(11)17/h1-4,7,12,16-17H,5-6,8H2
InChIKeyZWZJIMHZGPQNJR-UHFFFAOYSA-N
MW324.24 g/mol
LogP3.99
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-4-ol

1-[(5-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-4-ol (PubChem CID 54900064) has the molecular formula C14H14BrNOS and a molecular weight of 324.24 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-4-ol.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-4-ol
PubChem CID54900064
Molecular FormulaC14H14BrNOS
Molecular Weight324.24 g/mol
Exact Mass323.00
IUPAC Name1-[(5-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-4-ol
SMILESOc1cccc2c1CCC2NCc1ccc(Br)s1
InChIInChI=1S/C14H14BrNOS/c15-14-7-4-9(18-14)8-16-12-6-5-11-10(12)2-1-3-13(11)17/h1-4,7,12,16-17H,5-6,8H2
InChIKeyZWZJIMHZGPQNJR-UHFFFAOYSA-N
XLogP3.99
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-4-ol?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-4-ol (CID 54900064) is 1-[(5-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-4-ol.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-4-ol?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-4-ol is Oc1cccc2c1CCC2NCc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-4-ol?
The InChIKey is ZWZJIMHZGPQNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS/c15-14-7-4-9(18-14)8-16-12-6-5-11-10(12)2-1-3-13(11)17/h1-4,7,12,16-17H,5-6,8H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-4-ol?
1-[(5-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-4-ol has a molecular weight of 324.24 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-4-ol is sourced from PubChem (CID 54900064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).