3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C18H19BrN2O — CID 109024494

IUPAC3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCNc1cccc(Br)c1)N1CCc2ccccc2C1
InChIInChI=1S/C18H19BrN2O/c19-16-6-3-7-17(12-16)20-10-8-18(22)21-11-9-14-4-1-2-5-15(14)13-21/h1-7,12,20H,8-11,13H2
InChIKeyZNSFZKGEMDEAFR-UHFFFAOYSA-N
MW359.27 g/mol
LogP3.84
Rot. Bonds4

About 3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 109024494) has the molecular formula C18H19BrN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is 3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID109024494
Molecular FormulaC18H19BrN2O
Molecular Weight359.27 g/mol
Exact Mass358.07
IUPAC Name3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCNc1cccc(Br)c1)N1CCc2ccccc2C1
InChIInChI=1S/C18H19BrN2O/c19-16-6-3-7-17(12-16)20-10-8-18(22)21-11-9-14-4-1-2-5-15(14)13-21/h1-7,12,20H,8-11,13H2
InChIKeyZNSFZKGEMDEAFR-UHFFFAOYSA-N
XLogP3.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one
CID 109024492
3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024505
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 133311107
3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024452
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
CID 109024518
N-[3-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]phenyl]acetamide
CID 109031226
(4-bromo-2-fluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24696867
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one
CID 109024504
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one
CID 109021171
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzamide
CID 110371002

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 109024494) is 3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is O=C(CCNc1cccc(Br)c1)N1CCc2ccccc2C1.
What is the InChIKey of 3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is ZNSFZKGEMDEAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O/c19-16-6-3-7-17(12-16)20-10-8-18(22)21-11-9-14-4-1-2-5-15(14)13-21/h1-7,12,20H,8-11,13H2.
What are the key properties of 3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 359.27 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 109024494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).