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

C14H19BrN2O — CID 80660248

IUPAC[4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCN(CCBr)CC1
InChIInChI=1S/C14H19BrN2O/c1-12-4-2-3-5-13(12)14(18)17-10-8-16(7-6-15)9-11-17/h2-5H,6-11H2,1H3
InChIKeySOZZPZCOOBNPPY-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.15
Rot. Bonds3

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

[4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone (PubChem CID 80660248) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is [4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone
PubChem CID80660248
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name[4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCN(CCBr)CC1
InChIInChI=1S/C14H19BrN2O/c1-12-4-2-3-5-13(12)14(18)17-10-8-16(7-6-15)9-11-17/h2-5H,6-11H2,1H3
InChIKeySOZZPZCOOBNPPY-UHFFFAOYSA-N
XLogP2.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.15
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-(3-hydroxypropyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 82090858
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
1-[4-(2-methylbenzoyl)piperazin-1-yl]propan-2-one
CID 82132828
[4-(2-bromoethyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 80661320
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
3-[4-(2-methylbenzoyl)piperazin-1-yl]-N-phenylpropanamide
CID 110645616
[4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 80660536
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 80710685
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 60712432
(2-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110802146

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone (CID 80660248) is [4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone?
The InChIKey is SOZZPZCOOBNPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-12-4-2-3-5-13(12)14(18)17-10-8-16(7-6-15)9-11-17/h2-5H,6-11H2,1H3.
What are the key properties of [4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone?
[4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone has a molecular weight of 311.22 g/mol, XLogP of 2.15, 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]-(2-methylphenyl)methanone is sourced from PubChem (CID 80660248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).