4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one

C12H16BrN3O — CID 114879712

IUPAC4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one
SMILESNCc1c(Br)cccc1N1CCCNC(=O)C1
InChIInChI=1S/C12H16BrN3O/c13-10-3-1-4-11(9(10)7-14)16-6-2-5-15-12(17)8-16/h1,3-4H,2,5-8,14H2,(H,15,17)
InChIKeySGEGSEOGLGSHFA-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.23
Rot. Bonds2

About 4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one

4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one (PubChem CID 114879712) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one
PubChem CID114879712
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one
SMILESNCc1c(Br)cccc1N1CCCNC(=O)C1
InChIInChI=1S/C12H16BrN3O/c13-10-3-1-4-11(9(10)7-14)16-6-2-5-15-12(17)8-16/h1,3-4H,2,5-8,14H2,(H,15,17)
InChIKeySGEGSEOGLGSHFA-UHFFFAOYSA-N
XLogP1.23
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 114065225
1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone
CID 114879594
4-(2-pyrrolidin-1-ylphenyl)piperazin-2-one
CID 168513641
2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 115542529
[2-bromo-6-(4,4-dimethylpiperidin-1-yl)phenyl]methanamine
CID 114879651
1-[2-(aminomethyl)-3-bromophenyl]piperidin-4-ol
CID 114879416
4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one
CID 65361012
[2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine
CID 114879674
[2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanamine
CID 114879434
4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
CID 65366231
4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
CID 79005325
4-(6-amino-2-pyridinyl)-1,4-diazepan-2-one
CID 80651918

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one (CID 114879712) is 4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one is NCc1c(Br)cccc1N1CCCNC(=O)C1.
What is the InChIKey of 4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one?
The InChIKey is SGEGSEOGLGSHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c13-10-3-1-4-11(9(10)7-14)16-6-2-5-15-12(17)8-16/h1,3-4H,2,5-8,14H2,(H,15,17).
What are the key properties of 4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one?
4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one has a molecular weight of 298.18 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one is sourced from PubChem (CID 114879712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).