4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide

C17H17BrN2O — CID 105357575

IUPAC4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide
SMILESCc1cc(C(=O)NCc2ccc3c(c2)CNC3)ccc1Br
InChIInChI=1S/C17H17BrN2O/c1-11-6-13(4-5-16(11)18)17(21)20-8-12-2-3-14-9-19-10-15(14)7-12/h2-7,19H,8-10H2,1H3,(H,20,21)
InChIKeyFMFRKNFNUCPZLI-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.29
Rot. Bonds3

About 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide

4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide (PubChem CID 105357575) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide
PubChem CID105357575
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide
SMILESCc1cc(C(=O)NCc2ccc3c(c2)CNC3)ccc1Br
InChIInChI=1S/C17H17BrN2O/c1-11-6-13(4-5-16(11)18)17(21)20-8-12-2-3-14-9-19-10-15(14)7-12/h2-7,19H,8-10H2,1H3,(H,20,21)
InChIKeyFMFRKNFNUCPZLI-UHFFFAOYSA-N
XLogP3.29
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-hydroxy-4-methylbenzamide
CID 105357527
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methylfuran-3-carboxamide
CID 105357534
3,5-dichloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)benzamide
CID 105062320
4-bromo-3-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 113338678
N-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997880
N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998461
3-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylthiophene-2-carboxamide
CID 103403908
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea
CID 105357649
N-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998680
N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998997
2-[(4-bromo-3-methylbenzoyl)amino]acetic acid
CID 7303366

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide?
The IUPAC name of 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide (CID 105357575) is 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide?
The canonical SMILES for 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide is Cc1cc(C(=O)NCc2ccc3c(c2)CNC3)ccc1Br.
What is the InChIKey of 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide?
The InChIKey is FMFRKNFNUCPZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-11-6-13(4-5-16(11)18)17(21)20-8-12-2-3-14-9-19-10-15(14)7-12/h2-7,19H,8-10H2,1H3,(H,20,21).
What are the key properties of 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide?
4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide has a molecular weight of 345.24 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide is sourced from PubChem (CID 105357575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).