(2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone

C15H19BrClNO — CID 107984073

IUPAC(2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC(C(C)Cl)CC2)c1Br
InChIInChI=1S/C15H19BrClNO/c1-10-4-3-5-13(14(10)16)15(19)18-8-6-12(7-9-18)11(2)17/h3-5,11-12H,6-9H2,1-2H3
InChIKeyXPHSODVZZIBPRS-UHFFFAOYSA-N
MW344.68 g/mol
LogP4.24
Rot. Bonds2

About (2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone

(2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone (PubChem CID 107984073) has the molecular formula C15H19BrClNO and a molecular weight of 344.68 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
PubChem CID107984073
Molecular FormulaC15H19BrClNO
Molecular Weight344.68 g/mol
Exact Mass343.03
IUPAC Name(2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC(C(C)Cl)CC2)c1Br
InChIInChI=1S/C15H19BrClNO/c1-10-4-3-5-13(14(10)16)15(19)18-8-6-12(7-9-18)11(2)17/h3-5,11-12H,6-9H2,1-2H3
InChIKeyXPHSODVZZIBPRS-UHFFFAOYSA-N
XLogP4.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-2-chlorophenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106838783
aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 113339336
azepan-1-yl-(2-bromo-3-methylphenyl)methanone
CID 103852629
(2-bromo-3-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 103853932
[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 106838914
[4-(1-chloroethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107673269
N-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide
CID 103853007
[4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 106838854
(2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 107982633
(2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107982520
(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107983220

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone (CID 107984073) is (2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone is Cc1cccc(C(=O)N2CCC(C(C)Cl)CC2)c1Br.
What is the InChIKey of (2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone?
The InChIKey is XPHSODVZZIBPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO/c1-10-4-3-5-13(14(10)16)15(19)18-8-6-12(7-9-18)11(2)17/h3-5,11-12H,6-9H2,1-2H3.
What are the key properties of (2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone?
(2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone has a molecular weight of 344.68 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 107984073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).