1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

C13H25BrN2O — CID 80666559

IUPAC1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(CCBr)CC1
InChIInChI=1S/C13H25BrN2O/c1-13(2,3)11-12(17)16-7-4-6-15(8-5-14)9-10-16/h4-11H2,1-3H3
InChIKeyNIKAHJFMOWRYQJ-UHFFFAOYSA-N
MW305.26 g/mol
LogP2.35
Rot. Bonds3

About 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 80666559) has the molecular formula C13H25BrN2O and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
PubChem CID80666559
Molecular FormulaC13H25BrN2O
Molecular Weight305.26 g/mol
Exact Mass304.12
IUPAC Name1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(CCBr)CC1
InChIInChI=1S/C13H25BrN2O/c1-13(2,3)11-12(17)16-7-4-6-15(8-5-14)9-10-16/h4-11H2,1-3H3
InChIKeyNIKAHJFMOWRYQJ-UHFFFAOYSA-N
XLogP2.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one
CID 90142666
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 43252018
methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate
CID 113221901
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 80665628
4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 65302083
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone
CID 105343708
3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 71782653
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 80665419
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107214384

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (CID 80666559) is 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCCN(CCBr)CC1.
What is the InChIKey of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is NIKAHJFMOWRYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrN2O/c1-13(2,3)11-12(17)16-7-4-6-15(8-5-14)9-10-16/h4-11H2,1-3H3.
What are the key properties of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 305.26 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 80666559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).