[3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone

C14H17BrClNO — CID 82890430

IUPAC[3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone
SMILESCc1ccc(Cl)cc1C(=O)N1CCCC(CBr)C1
InChIInChI=1S/C14H17BrClNO/c1-10-4-5-12(16)7-13(10)14(18)17-6-2-3-11(8-15)9-17/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyAUQJCDURYXKKSS-UHFFFAOYSA-N
MW330.65 g/mol
LogP3.90
Rot. Bonds2

About [3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone

[3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone (PubChem CID 82890430) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone
PubChem CID82890430
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone
SMILESCc1ccc(Cl)cc1C(=O)N1CCCC(CBr)C1
InChIInChI=1S/C14H17BrClNO/c1-10-4-5-12(16)7-13(10)14(18)17-6-2-3-11(8-15)9-17/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyAUQJCDURYXKKSS-UHFFFAOYSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 53.90
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

(5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 65309746
(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80668298
[3-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80668613
[3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81479115
(2,5-dichlorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62371472
[3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830750
(2-amino-5-chlorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107209681
(5-chloro-2-fluorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372699
[3-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 120727640
(2-bromo-4-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103765515
[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63765748
[4-(2-aminoethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone
CID 82883937

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone (CID 82890430) is [3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone is Cc1ccc(Cl)cc1C(=O)N1CCCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone?
The InChIKey is AUQJCDURYXKKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c1-10-4-5-12(16)7-13(10)14(18)17-6-2-3-11(8-15)9-17/h4-5,7,11H,2-3,6,8-9H2,1H3.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone?
[3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone has a molecular weight of 330.65 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone is sourced from PubChem (CID 82890430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).