N-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-bromo-2-methylbenzamide

C17H17BrN2O — CID 79722653

IUPACN-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-bromo-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NC1CCc2cc(N)ccc21
InChIInChI=1S/C17H17BrN2O/c1-10-13(3-2-4-15(10)18)17(21)20-16-8-5-11-9-12(19)6-7-14(11)16/h2-4,6-7,9,16H,5,8,19H2,1H3,(H,20,21)
InChIKeyYNZPEBSRQQCFNX-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.76
Rot. Bonds2

About N-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-bromo-2-methylbenzamide

N-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-bromo-2-methylbenzamide (PubChem CID 79722653) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is N-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-bromo-2-methylbenzamide.

Molecular Properties

Compound NameN-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-bromo-2-methylbenzamide
PubChem CID79722653
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC NameN-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-bromo-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NC1CCc2cc(N)ccc21
InChIInChI=1S/C17H17BrN2O/c1-10-13(3-2-4-15(10)18)17(21)20-16-8-5-11-9-12(19)6-7-14(11)16/h2-4,6-7,9,16H,5,8,19H2,1H3,(H,20,21)
InChIKeyYNZPEBSRQQCFNX-UHFFFAOYSA-N
XLogP3.76
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-bromo-2-methylbenzamide?
The IUPAC name of N-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-bromo-2-methylbenzamide (CID 79722653) is N-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-bromo-2-methylbenzamide.
What is the SMILES notation for N-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-bromo-2-methylbenzamide?
The canonical SMILES for N-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-bromo-2-methylbenzamide is Cc1c(Br)cccc1C(=O)NC1CCc2cc(N)ccc21.
What is the InChIKey of N-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-bromo-2-methylbenzamide?
The InChIKey is YNZPEBSRQQCFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-10-13(3-2-4-15(10)18)17(21)20-16-8-5-11-9-12(19)6-7-14(11)16/h2-4,6-7,9,16H,5,8,19H2,1H3,(H,20,21).
What are the key properties of N-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-bromo-2-methylbenzamide?
N-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-bromo-2-methylbenzamide has a molecular weight of 345.24 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-bromo-2-methylbenzamide is sourced from PubChem (CID 79722653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).