3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one

C14H20BrN3O — CID 84606981

IUPAC3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one
SMILESCc1cc(N2CCCN(C)C(=O)C2CN)ccc1Br
InChIInChI=1S/C14H20BrN3O/c1-10-8-11(4-5-12(10)15)18-7-3-6-17(2)14(19)13(18)9-16/h4-5,8,13H,3,6-7,9,16H2,1-2H3
InChIKeyUJEGVOKOLSUJBR-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.75
Rot. Bonds2

About 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one

3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 84606981) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one
PubChem CID84606981
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one
SMILESCc1cc(N2CCCN(C)C(=O)C2CN)ccc1Br
InChIInChI=1S/C14H20BrN3O/c1-10-8-11(4-5-12(10)15)18-7-3-6-17(2)14(19)13(18)9-16/h4-5,8,13H,3,6-7,9,16H2,1-2H3
InChIKeyUJEGVOKOLSUJBR-UHFFFAOYSA-N
XLogP1.75
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one
CID 84607013
2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604856
6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one
CID 117010789
2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine
CID 84607307
2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944757
1-(4-bromo-3-methylphenyl)-6-ethylpiperazine-2,5-dione
CID 64962294
2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid
CID 84608016
[1-(4-bromo-3-methylphenyl)-4,6,6-trimethylpiperazin-2-yl]methanamine
CID 84607272
3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one
CID 84606919
(4S)-4-amino-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one
CID 93094958
(1R,2R,6S,7R)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23376421
4-amino-1-(4-bromo-3-methylphenyl)-5,5-dimethylpyrrolidin-2-one
CID 117023303

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one (CID 84606981) is 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one is Cc1cc(N2CCCN(C)C(=O)C2CN)ccc1Br.
What is the InChIKey of 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is UJEGVOKOLSUJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-10-8-11(4-5-12(10)15)18-7-3-6-17(2)14(19)13(18)9-16/h4-5,8,13H,3,6-7,9,16H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one?
3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 326.24 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 84606981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).