2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one

C11H21BrN2O — CID 43209354

IUPAC2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
SMILESCC(C)C(Br)C(=O)N1CCCN(C)CC1
InChIInChI=1S/C11H21BrN2O/c1-9(2)10(12)11(15)14-6-4-5-13(3)7-8-14/h9-10H,4-8H2,1-3H3
InChIKeyLRQNBGAWFOEPBD-UHFFFAOYSA-N
MW277.21 g/mol
LogP1.57
Rot. Bonds2

About 2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one

2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one (PubChem CID 43209354) has the molecular formula C11H21BrN2O and a molecular weight of 277.21 g/mol. Its IUPAC name is 2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
PubChem CID43209354
Molecular FormulaC11H21BrN2O
Molecular Weight277.21 g/mol
Exact Mass276.08
IUPAC Name2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
SMILESCC(C)C(Br)C(=O)N1CCCN(C)CC1
InChIInChI=1S/C11H21BrN2O/c1-9(2)10(12)11(15)14-6-4-5-13(3)7-8-14/h9-10H,4-8H2,1-3H3
InChIKeyLRQNBGAWFOEPBD-UHFFFAOYSA-N
XLogP1.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-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

2-bromo-N,N-diethyl-3-methylbutanamide
CID 13036631
3-Methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 17164394
2-Bromo-3-methyl-1-(4-propylpiperazin-1-yl)butan-1-one
CID 18070041
2-bromo-3-methyl-N,N-dipropylbutanamide
CID 18070139
2-bromo-N-butyl-N-ethyl-3-methylbutanamide
CID 18070605
2-Bromo-1-(4-ethylpiperazin-1-yl)-3-methylbutan-1-one
CID 20112994
2-bromo-N-butyl-N,3-dimethylbutanamide
CID 20113310
1-(Azepan-1-yl)-2-bromo-3-methylbutan-1-one
CID 20113807
2-Bromo-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 20121388
1-(4-Acetylpiperazin-1-yl)-2-bromo-3-methylbutan-1-one
CID 24693474
(2S)-1-(4-acetylpiperazin-1-yl)-2-bromo-3-methylbutan-1-one
CID 28179061
2-bromo-N,N-dibutyl-3-methylbutanamide
CID 43125918

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The IUPAC name of 2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one (CID 43209354) is 2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one.
What is the SMILES notation for 2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The canonical SMILES for 2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one is CC(C)C(Br)C(=O)N1CCCN(C)CC1.
What is the InChIKey of 2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The InChIKey is LRQNBGAWFOEPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN2O/c1-9(2)10(12)11(15)14-6-4-5-13(3)7-8-14/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one has a molecular weight of 277.21 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one is sourced from PubChem (CID 43209354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).