[4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone

C14H18BrClN2O — CID 81324659

IUPAC[4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone
SMILESCc1cc(Cl)cc(C(=O)N2CCN(CCBr)CC2)c1
InChIInChI=1S/C14H18BrClN2O/c1-11-8-12(10-13(16)9-11)14(19)18-6-4-17(3-2-15)5-7-18/h8-10H,2-7H2,1H3
InChIKeyDATYTAAIUNVLLJ-UHFFFAOYSA-N
MW345.67 g/mol
LogP2.80
Rot. Bonds3

About [4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone

[4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone (PubChem CID 81324659) has the molecular formula C14H18BrClN2O and a molecular weight of 345.67 g/mol. Its IUPAC name is [4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone
PubChem CID81324659
Molecular FormulaC14H18BrClN2O
Molecular Weight345.67 g/mol
Exact Mass344.03
IUPAC Name[4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone
SMILESCc1cc(Cl)cc(C(=O)N2CCN(CCBr)CC2)c1
InChIInChI=1S/C14H18BrClN2O/c1-11-8-12(10-13(16)9-11)14(19)18-6-4-17(3-2-15)5-7-18/h8-10H,2-7H2,1H3
InChIKeyDATYTAAIUNVLLJ-UHFFFAOYSA-N
XLogP2.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.67
LogP ≤ 52.80
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)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 80665931
[4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 80661118
(4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone
CID 81324253
[4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 106754168
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 80666256
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495911
[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80660633
1-(3-chloro-5-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 120528177
2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 81323569
(2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 114025204
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone;hydrochloride
CID 21275301
(3-chloro-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 81323896

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone?
The IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone (CID 81324659) is [4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone is Cc1cc(Cl)cc(C(=O)N2CCN(CCBr)CC2)c1.
What is the InChIKey of [4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone?
The InChIKey is DATYTAAIUNVLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O/c1-11-8-12(10-13(16)9-11)14(19)18-6-4-17(3-2-15)5-7-18/h8-10H,2-7H2,1H3.
What are the key properties of [4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone?
[4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone has a molecular weight of 345.67 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone is sourced from PubChem (CID 81324659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).