3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide

C21H25BrN2O — CID 60506646

IUPAC3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide
SMILESCC(CNC(=O)CCc1ccccc1Br)N1CCc2ccccc2C1
InChIInChI=1S/C21H25BrN2O/c1-16(24-13-12-17-6-2-3-8-19(17)15-24)14-23-21(25)11-10-18-7-4-5-9-20(18)22/h2-9,16H,10-15H2,1H3,(H,23,25)
InChIKeyPMDDAXUMDLNFGY-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.94
Rot. Bonds6

About 3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide

3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide (PubChem CID 60506646) has the molecular formula C21H25BrN2O and a molecular weight of 401.35 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide
PubChem CID60506646
Molecular FormulaC21H25BrN2O
Molecular Weight401.35 g/mol
Exact Mass400.12
IUPAC Name3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide
SMILESCC(CNC(=O)CCc1ccccc1Br)N1CCc2ccccc2C1
InChIInChI=1S/C21H25BrN2O/c1-16(24-13-12-17-6-2-3-8-19(17)15-24)14-23-21(25)11-10-18-7-4-5-9-20(18)22/h2-9,16H,10-15H2,1H3,(H,23,25)
InChIKeyPMDDAXUMDLNFGY-UHFFFAOYSA-N
XLogP3.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
N-[3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]amino]-3-oxopropyl]-3-methylbutanamide
CID 96508429
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide
CID 94054122
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(4-methoxyphenoxy)acetamide
CID 32923763
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-hydroxy-2-phenylacetamide
CID 111464478
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2-methoxyethylamino)acetamide
CID 119868155
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-naphthalen-2-yloxyacetamide
CID 32924567
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 95018212
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(methoxymethyl)benzamide
CID 36886538
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111121019
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 32925892

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide?
The IUPAC name of 3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide (CID 60506646) is 3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide.
What is the SMILES notation for 3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide?
The canonical SMILES for 3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide is CC(CNC(=O)CCc1ccccc1Br)N1CCc2ccccc2C1.
What is the InChIKey of 3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide?
The InChIKey is PMDDAXUMDLNFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O/c1-16(24-13-12-17-6-2-3-8-19(17)15-24)14-23-21(25)11-10-18-7-4-5-9-20(18)22/h2-9,16H,10-15H2,1H3,(H,23,25).
What are the key properties of 3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide?
3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide has a molecular weight of 401.35 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]propanamide is sourced from PubChem (CID 60506646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).