6-[[(5-bromo-2-pyridinyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one

C14H12BrN3O2 — CID 115146791

IUPAC6-[[(5-bromo-2-pyridinyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCN(Cc1ccc2[nH]c(=O)oc2c1)c1ccc(Br)cn1
InChIInChI=1S/C14H12BrN3O2/c1-18(13-5-3-10(15)7-16-13)8-9-2-4-11-12(6-9)20-14(19)17-11/h2-7H,8H2,1H3,(H,17,19)
InChIKeyYYLRZPAIMGXMMH-UHFFFAOYSA-N
MW334.17 g/mol
LogP2.91
Rot. Bonds3

About 6-[[(5-bromo-2-pyridinyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one

6-[[(5-bromo-2-pyridinyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115146791) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 6-[[(5-bromo-2-pyridinyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[(5-bromo-2-pyridinyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID115146791
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name6-[[(5-bromo-2-pyridinyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCN(Cc1ccc2[nH]c(=O)oc2c1)c1ccc(Br)cn1
InChIInChI=1S/C14H12BrN3O2/c1-18(13-5-3-10(15)7-16-13)8-9-2-4-11-12(6-9)20-14(19)17-11/h2-7H,8H2,1H3,(H,17,19)
InChIKeyYYLRZPAIMGXMMH-UHFFFAOYSA-N
XLogP2.91
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[(5-bromo-2-pyridinyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-[(3,4-dimethylphenyl)methyl]-N-methylpyridin-2-amine
CID 115146736
6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115235843
6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115202062
5-bromo-N-methyl-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 55137560
2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]amino]acetamide
CID 115260032
6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115196705
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
2-hydroxy-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115140837
3-[[(5-bromo-2-pyridinyl)-methylamino]methyl]benzamide
CID 75421846
6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115122241
N-[(4-bromophenyl)methyl]-5-chloro-N-methylpyridin-2-amine
CID 66231617
5-bromo-N-methyl-N-(pyrazin-2-ylmethyl)pyridin-2-amine
CID 133448669

Frequently Asked Questions

What is the IUPAC name of 6-[[(5-bromo-2-pyridinyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[(5-bromo-2-pyridinyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one (CID 115146791) is 6-[[(5-bromo-2-pyridinyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[(5-bromo-2-pyridinyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[(5-bromo-2-pyridinyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one is CN(Cc1ccc2[nH]c(=O)oc2c1)c1ccc(Br)cn1.
What is the InChIKey of 6-[[(5-bromo-2-pyridinyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is YYLRZPAIMGXMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c1-18(13-5-3-10(15)7-16-13)8-9-2-4-11-12(6-9)20-14(19)17-11/h2-7H,8H2,1H3,(H,17,19).
What are the key properties of 6-[[(5-bromo-2-pyridinyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one?
6-[[(5-bromo-2-pyridinyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 334.17 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5-bromo-2-pyridinyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115146791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).