[4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone

C15H20BrNO2 — CID 80678390

IUPAC[4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
SMILESCOc1ccc(C)cc1C(=O)N1CCC(CBr)CC1
InChIInChI=1S/C15H20BrNO2/c1-11-3-4-14(19-2)13(9-11)15(18)17-7-5-12(10-16)6-8-17/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyUHRHYATUYMCQKJ-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.25
Rot. Bonds3

About [4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone

[4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone (PubChem CID 80678390) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is [4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
PubChem CID80678390
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name[4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
SMILESCOc1ccc(C)cc1C(=O)N1CCC(CBr)CC1
InChIInChI=1S/C15H20BrNO2/c1-11-3-4-14(19-2)13(9-11)15(18)17-7-5-12(10-16)6-8-17/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyUHRHYATUYMCQKJ-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.25
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

[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80668159
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80677434
(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 81117231
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 51327506
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 80678015
methyl 4-(2-methoxy-5-methylbenzoyl)piperazine-1-carboxylate
CID 110803244
[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 110814937
N-[1-(2-methoxy-5-methylbenzoyl)piperidin-4-yl]propane-1-sulfonamide
CID 55655211
cyclohexyl-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 110801029
ethyl 1-(5-bromo-2-methoxybenzoyl)piperidine-4-carboxylate
CID 17230871
1-(2-methoxy-5-methylbenzoyl)-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55930865

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?
The IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone (CID 80678390) is [4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone.
What is the SMILES notation for [4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?
The canonical SMILES for [4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone is COc1ccc(C)cc1C(=O)N1CCC(CBr)CC1.
What is the InChIKey of [4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?
The InChIKey is UHRHYATUYMCQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-11-3-4-14(19-2)13(9-11)15(18)17-7-5-12(10-16)6-8-17/h3-4,9,12H,5-8,10H2,1-2H3.
What are the key properties of [4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?
[4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone has a molecular weight of 326.23 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone is sourced from PubChem (CID 80678390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).