(2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone

C14H18BrClN2O — CID 81117829

IUPAC(2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CCN(CCCl)CC2)c1
InChIInChI=1S/C14H18BrClN2O/c1-11-2-3-13(15)12(10-11)14(19)18-8-6-17(5-4-16)7-9-18/h2-3,10H,4-9H2,1H3
InChIKeyXHARLHZZMPFUBM-UHFFFAOYSA-N
MW345.67 g/mol
LogP2.75
Rot. Bonds3

About (2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone

(2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone (PubChem CID 81117829) has the molecular formula C14H18BrClN2O and a molecular weight of 345.67 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
PubChem CID81117829
Molecular FormulaC14H18BrClN2O
Molecular Weight345.67 g/mol
Exact Mass344.03
IUPAC Name(2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CCN(CCCl)CC2)c1
InChIInChI=1S/C14H18BrClN2O/c1-11-2-3-13(15)12(10-11)14(19)18-8-6-17(5-4-16)7-9-18/h2-3,10H,4-9H2,1H3
InChIKeyXHARLHZZMPFUBM-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 63395254
[4-(2-chloroethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65460843
(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80953724
(2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 80974460
(2-amino-5-methylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 55083080
(4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 81308220
(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 81117231
(2-bromo-5-methylphenyl)-(4-propylpiperidin-1-yl)methanone
CID 81110133
(2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 81002288
(2-bromo-5-methylphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 81109492
(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 81117928
(2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 113221419

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone (CID 81117829) is (2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone is Cc1ccc(Br)c(C(=O)N2CCN(CCCl)CC2)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone?
The InChIKey is XHARLHZZMPFUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O/c1-11-2-3-13(15)12(10-11)14(19)18-8-6-17(5-4-16)7-9-18/h2-3,10H,4-9H2,1H3.
What are the key properties of (2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone?
(2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone has a molecular weight of 345.67 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 81117829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).