1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone

C16H23BrN2O — CID 80665628

IUPAC1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCCN(CCBr)CC2)cc1
InChIInChI=1S/C16H23BrN2O/c1-14-3-5-15(6-4-14)13-16(20)19-9-2-8-18(10-7-17)11-12-19/h3-6H,2,7-13H2,1H3
InChIKeyOLNVQKFSGCFLJH-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.47
Rot. Bonds4

About 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone

1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 80665628) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID80665628
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCCN(CCBr)CC2)cc1
InChIInChI=1S/C16H23BrN2O/c1-14-3-5-15(6-4-14)13-16(20)19-9-2-8-18(10-7-17)11-12-19/h3-6H,2,7-13H2,1H3
InChIKeyOLNVQKFSGCFLJH-UHFFFAOYSA-N
XLogP2.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.47
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

1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110666254
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 43416163
1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 80660719
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone
CID 107226666
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 80665528
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 43251745
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 63394276
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 80665931
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 63308156
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 38463044
4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile
CID 107223052
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 80666559

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone (CID 80665628) is 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2CCCN(CCBr)CC2)cc1.
What is the InChIKey of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is OLNVQKFSGCFLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-14-3-5-15(6-4-14)13-16(20)19-9-2-8-18(10-7-17)11-12-19/h3-6H,2,7-13H2,1H3.
What are the key properties of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone?
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 339.28 g/mol, XLogP of 2.47, 4 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]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 80665628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).