1-[(2-bromophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one

C17H19BrN2O — CID 81116428

IUPAC1-[(2-bromophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCNC1CCCc2c1ccc(=O)n2Cc1ccccc1Br
InChIInChI=1S/C17H19BrN2O/c1-19-15-7-4-8-16-13(15)9-10-17(21)20(16)11-12-5-2-3-6-14(12)18/h2-3,5-6,9-10,15,19H,4,7-8,11H2,1H3
InChIKeyVELHRAHXRRTAQG-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.26
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one

1-[(2-bromophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 81116428) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID81116428
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name1-[(2-bromophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCNC1CCCc2c1ccc(=O)n2Cc1ccccc1Br
InChIInChI=1S/C17H19BrN2O/c1-19-15-7-4-8-16-13(15)9-10-17(21)20(16)11-12-5-2-3-6-14(12)18/h2-3,5-6,9-10,15,19H,4,7-8,11H2,1H3
InChIKeyVELHRAHXRRTAQG-UHFFFAOYSA-N
XLogP3.26
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 1-[(2-bromophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one (CID 81116428) is 1-[(2-bromophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one is CNC1CCCc2c1ccc(=O)n2Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is VELHRAHXRRTAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-19-15-7-4-8-16-13(15)9-10-17(21)20(16)11-12-5-2-3-6-14(12)18/h2-3,5-6,9-10,15,19H,4,7-8,11H2,1H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one?
1-[(2-bromophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 347.26 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 81116428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).