1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C12H16BrN3O — CID 84644485

IUPAC1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCc1cc(Br)c2c(c1)N(CCN)CCC(=O)N2
InChIInChI=1S/C12H16BrN3O/c1-8-6-9(13)12-10(7-8)16(5-3-14)4-2-11(17)15-12/h6-7H,2-5,14H2,1H3,(H,15,17)
InChIKeyLZNHGRQICPATLD-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.86
Rot. Bonds2

About 1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 84644485) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID84644485
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCc1cc(Br)c2c(c1)N(CCN)CCC(=O)N2
InChIInChI=1S/C12H16BrN3O/c1-8-6-9(13)12-10(7-8)16(5-3-14)4-2-11(17)15-12/h6-7H,2-5,14H2,1H3,(H,15,17)
InChIKeyLZNHGRQICPATLD-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84627555
1-(2-aminoethyl)-6-chloro-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84635071
1-(2-aminoethyl)-7-chloro-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84629565
3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid
CID 84646217
5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 84627563
6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 115098413
3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid
CID 84641470
5-bromo-1,7-dimethyl-3,4-dihydroquinoxalin-2-one
CID 84635544
1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84632876
5-(2-aminoethyl)-6-ethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 84627546
2-(6-bromo-2,3-dihydroindol-1-yl)ethanamine
CID 22612698
1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 84635046

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 84644485) is 1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is Cc1cc(Br)c2c(c1)N(CCN)CCC(=O)N2.
What is the InChIKey of 1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is LZNHGRQICPATLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-8-6-9(13)12-10(7-8)16(5-3-14)4-2-11(17)15-12/h6-7H,2-5,14H2,1H3,(H,15,17).
What are the key properties of 1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 298.18 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 84644485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).