1-[[4-(aminomethyl)phenyl]methyl]-6-bromopyridin-2-one

C13H13BrN2O — CID 82147449

IUPAC1-[[4-(aminomethyl)phenyl]methyl]-6-bromopyridin-2-one
SMILESNCc1ccc(Cn2c(Br)cccc2=O)cc1
InChIInChI=1S/C13H13BrN2O/c14-12-2-1-3-13(17)16(12)9-11-6-4-10(8-15)5-7-11/h1-7H,8-9,15H2
InChIKeyXKMOBEGIHNUTEU-UHFFFAOYSA-N
MW293.16 g/mol
LogP2.12
Rot. Bonds3

About 1-[[4-(aminomethyl)phenyl]methyl]-6-bromopyridin-2-one

1-[[4-(aminomethyl)phenyl]methyl]-6-bromopyridin-2-one (PubChem CID 82147449) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)phenyl]methyl]-6-bromopyridin-2-one.

Molecular Properties

Compound Name1-[[4-(aminomethyl)phenyl]methyl]-6-bromopyridin-2-one
PubChem CID82147449
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name1-[[4-(aminomethyl)phenyl]methyl]-6-bromopyridin-2-one
SMILESNCc1ccc(Cn2c(Br)cccc2=O)cc1
InChIInChI=1S/C13H13BrN2O/c14-12-2-1-3-13(17)16(12)9-11-6-4-10(8-15)5-7-11/h1-7H,8-9,15H2
InChIKeyXKMOBEGIHNUTEU-UHFFFAOYSA-N
XLogP2.12
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-bromo-1-[(E)-3-chloroprop-2-enyl]pyridin-2-one
CID 131236057
1-[[4-(aminomethyl)-2-chlorophenyl]methyl]-6-(trifluoromethyl)pyridin-2-one
CID 102663327
1-[(4-chlorophenyl)methyl]-6-oxopyridine-2-carboxylic acid
CID 58306715
1-[[4-(aminomethyl)phenyl]methyl]-5-chloropyridin-2-one
CID 82032049
2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione
CID 79689854
1,3-bis[(4-bromophenyl)methyl]pyrimidine-2,4-dione
CID 10765948
1-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyridin-2-one
CID 54970751
[4-(aminomethyl)phenyl]methanamine;tetrachlorostannane
CID 175880044
4-[(2-oxo-6-phenyl-1-pyridinyl)methyl]benzoic acid
CID 24730427
methyl 2-[(2-bromo-6-oxo-1-pyridinyl)methyl]prop-2-enoate
CID 122202824
1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81319537
1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione
CID 54980098

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-6-bromopyridin-2-one?
The IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-6-bromopyridin-2-one (CID 82147449) is 1-[[4-(aminomethyl)phenyl]methyl]-6-bromopyridin-2-one.
What is the SMILES notation for 1-[[4-(aminomethyl)phenyl]methyl]-6-bromopyridin-2-one?
The canonical SMILES for 1-[[4-(aminomethyl)phenyl]methyl]-6-bromopyridin-2-one is NCc1ccc(Cn2c(Br)cccc2=O)cc1.
What is the InChIKey of 1-[[4-(aminomethyl)phenyl]methyl]-6-bromopyridin-2-one?
The InChIKey is XKMOBEGIHNUTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c14-12-2-1-3-13(17)16(12)9-11-6-4-10(8-15)5-7-11/h1-7H,8-9,15H2.
What are the key properties of 1-[[4-(aminomethyl)phenyl]methyl]-6-bromopyridin-2-one?
1-[[4-(aminomethyl)phenyl]methyl]-6-bromopyridin-2-one has a molecular weight of 293.16 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)phenyl]methyl]-6-bromopyridin-2-one is sourced from PubChem (CID 82147449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).