(4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone

C14H18BrNO — CID 114683315

IUPAC(4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(Br)C(C)C2)c1
InChIInChI=1S/C14H18BrNO/c1-10-4-3-5-12(8-10)14(17)16-7-6-13(15)11(2)9-16/h3-5,8,11,13H,6-7,9H2,1-2H3
InChIKeyIMIAFDUJEJGUHY-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.24
Rot. Bonds1

About (4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone

(4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone (PubChem CID 114683315) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is (4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
PubChem CID114683315
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name(4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(Br)C(C)C2)c1
InChIInChI=1S/C14H18BrNO/c1-10-4-3-5-12(8-10)14(17)16-7-6-13(15)11(2)9-16/h3-5,8,11,13H,6-7,9H2,1-2H3
InChIKeyIMIAFDUJEJGUHY-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.24
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

(4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
CID 114682944
(4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone
CID 114683510
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 114801549
(4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 114683526
(4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone
CID 107706197
(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110441496
(4-methylazepan-1-yl)-(3-methylphenyl)methanone
CID 84581250
[3-(diethylamino)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 110441497
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324
[(3S)-3-(methylamino)piperidin-1-yl]-(3-methylphenyl)methanone
CID 94475796
(4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone
CID 114683388

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone?
The IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone (CID 114683315) is (4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone.
What is the SMILES notation for (4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone?
The canonical SMILES for (4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC(Br)C(C)C2)c1.
What is the InChIKey of (4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone?
The InChIKey is IMIAFDUJEJGUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-10-4-3-5-12(8-10)14(17)16-7-6-13(15)11(2)9-16/h3-5,8,11,13H,6-7,9H2,1-2H3.
What are the key properties of (4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone?
(4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone has a molecular weight of 296.21 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone is sourced from PubChem (CID 114683315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).