2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide

C17H16BrNO2 — CID 3132819

IUPAC2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
SMILESO=C(NCC1OCCc2ccccc21)c1ccccc1Br
InChIInChI=1S/C17H16BrNO2/c18-15-8-4-3-7-14(15)17(20)19-11-16-13-6-2-1-5-12(13)9-10-21-16/h1-8,16H,9-11H2,(H,19,20)
InChIKeyDGNFUKBSVOPDEL-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.49
Rot. Bonds3

About 2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide

2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide (PubChem CID 3132819) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
PubChem CID3132819
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
SMILESO=C(NCC1OCCc2ccccc21)c1ccccc1Br
InChIInChI=1S/C17H16BrNO2/c18-15-8-4-3-7-14(15)17(20)19-11-16-13-6-2-1-5-12(13)9-10-21-16/h1-8,16H,9-11H2,(H,19,20)
InChIKeyDGNFUKBSVOPDEL-UHFFFAOYSA-N
XLogP3.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-fluoropyridine-4-carboxamide
CID 99990409
5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide
CID 45237306
1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide
CID 42163060
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 99946586
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 50958581
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7270613
N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide
CID 3146898
N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide
CID 2196990
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide
CID 99957581
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carboxamide
CID 95132328
3-amino-4-chloro-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1H-pyrazole-5-carboxamide
CID 99927502

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide?
The IUPAC name of 2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide (CID 3132819) is 2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide.
What is the SMILES notation for 2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide?
The canonical SMILES for 2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide is O=C(NCC1OCCc2ccccc21)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide?
The InChIKey is DGNFUKBSVOPDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-15-8-4-3-7-14(15)17(20)19-11-16-13-6-2-1-5-12(13)9-10-21-16/h1-8,16H,9-11H2,(H,19,20).
What are the key properties of 2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide?
2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide has a molecular weight of 346.22 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide is sourced from PubChem (CID 3132819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).