[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone

C16H23BrN2O — CID 80665931

IUPAC[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCCN(CCBr)CC2)c1
InChIInChI=1S/C16H23BrN2O/c1-13-10-14(2)12-15(11-13)16(20)19-6-3-5-18(7-4-17)8-9-19/h10-12H,3-9H2,1-2H3
InChIKeyDNDNGNWGTUPATM-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.85
Rot. Bonds3

About [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 80665931) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID80665931
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCCN(CCBr)CC2)c1
InChIInChI=1S/C16H23BrN2O/c1-13-10-14(2)12-15(11-13)16(20)19-6-3-5-18(7-4-17)8-9-19/h10-12H,3-9H2,1-2H3
InChIKeyDNDNGNWGTUPATM-UHFFFAOYSA-N
XLogP2.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.85
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

[4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81324659
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 80666256
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 80666145
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 80666361
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
(3,5-dimethylphenyl)-pyrrolidin-1-ylmethanone;ethane;methoxymethane
CID 142986703
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80665317
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 80665805
[4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 106754168
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 80665628
[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80660633
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 80665013

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone (CID 80665931) is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CCCN(CCBr)CC2)c1.
What is the InChIKey of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is DNDNGNWGTUPATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-13-10-14(2)12-15(11-13)16(20)19-6-3-5-18(7-4-17)8-9-19/h10-12H,3-9H2,1-2H3.
What are the key properties of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone?
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 339.28 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 80665931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).