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

C14H17BrClNO — CID 65309746

IUPAC(5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
SMILESCc1ccc(Br)cc1C(=O)N1CCCC(CCl)C1
InChIInChI=1S/C14H17BrClNO/c1-10-4-5-12(15)7-13(10)14(18)17-6-2-3-11(8-16)9-17/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyFFSRXLJZGXNRBF-UHFFFAOYSA-N
MW330.65 g/mol
LogP3.85
Rot. Bonds2

About (5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone

(5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone (PubChem CID 65309746) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is (5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
PubChem CID65309746
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name(5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
SMILESCc1ccc(Br)cc1C(=O)N1CCCC(CCl)C1
InChIInChI=1S/C14H17BrClNO/c1-10-4-5-12(15)7-13(10)14(18)17-6-2-3-11(8-16)9-17/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyFFSRXLJZGXNRBF-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

(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80668298
(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 81117928
[3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone
CID 82890430
(2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 107983905
(5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 65309799
(5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 65309140
(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55187606
(5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone
CID 65309510
(5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 79996780
(5-bromo-2-methylphenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871730
(5-bromo-2-chlorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63241236
[3-(chloromethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63392881

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone (CID 65309746) is (5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone is Cc1ccc(Br)cc1C(=O)N1CCCC(CCl)C1.
What is the InChIKey of (5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The InChIKey is FFSRXLJZGXNRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c1-10-4-5-12(15)7-13(10)14(18)17-6-2-3-11(8-16)9-17/h4-5,7,11H,2-3,6,8-9H2,1H3.
What are the key properties of (5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
(5-bromo-2-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 (5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 65309746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).