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

C14H17BrClNO — CID 107983905

IUPAC(2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCC(CCl)C2)c1Br
InChIInChI=1S/C14H17BrClNO/c1-10-4-2-6-12(13(10)15)14(18)17-7-3-5-11(8-16)9-17/h2,4,6,11H,3,5,7-9H2,1H3
InChIKeyZBIKAFFWJOGVBM-UHFFFAOYSA-N
MW330.65 g/mol
LogP3.85
Rot. Bonds2

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

(2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone (PubChem CID 107983905) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
PubChem CID107983905
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name(2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCC(CCl)C2)c1Br
InChIInChI=1S/C14H17BrClNO/c1-10-4-2-6-12(13(10)15)14(18)17-7-3-5-11(8-16)9-17/h2,4,6,11H,3,5,7-9H2,1H3
InChIKeyZBIKAFFWJOGVBM-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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

(2-bromo-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113339182
(2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300623
(5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 65309746
[3-(chloromethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63392881
(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 81117928
1-(2-bromo-3-methylbenzoyl)-N-methylpiperidine-3-carboxamide
CID 103854324
azepan-1-yl-(2-bromo-3-methylphenyl)methanone
CID 103852629
[3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81479115
(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 113339336
aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
(2-hydroxy-3-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403219
(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55187606

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone (CID 107983905) is (2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone is Cc1cccc(C(=O)N2CCCC(CCl)C2)c1Br.
What is the InChIKey of (2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The InChIKey is ZBIKAFFWJOGVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c1-10-4-2-6-12(13(10)15)14(18)17-7-3-5-11(8-16)9-17/h2,4,6,11H,3,5,7-9H2,1H3.
What are the key properties of (2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
(2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone has a molecular weight of 330.65 g/mol, XLogP of 3.85, 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)-[3-(chloromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 107983905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).