1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone

C15H20BrNO — CID 80677729

IUPAC1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCC(CBr)CC2)c1
InChIInChI=1S/C15H20BrNO/c1-12-3-2-4-14(9-12)10-15(18)17-7-5-13(11-16)6-8-17/h2-4,9,13H,5-8,10-11H2,1H3
InChIKeyJVPMJZIUYYHQMY-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.17
Rot. Bonds3

About 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone

1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 80677729) has the molecular formula C15H20BrNO and a molecular weight of 310.23 g/mol. Its IUPAC name is 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
PubChem CID80677729
Molecular FormulaC15H20BrNO
Molecular Weight310.23 g/mol
Exact Mass309.07
IUPAC Name1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCC(CBr)CC2)c1
InChIInChI=1S/C15H20BrNO/c1-12-3-2-4-14(9-12)10-15(18)17-7-5-13(11-16)6-8-17/h2-4,9,13H,5-8,10-11H2,1H3
InChIKeyJVPMJZIUYYHQMY-UHFFFAOYSA-N
XLogP3.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.17
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

1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 80677823
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone;hydrochloride
CID 91659501
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 63263153
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636
1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 52992527
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818726
N-cycloheptyl-1-[2-(3-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113005452
4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea
CID 166835126
1-(4-amino-3-methylpiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 79880159
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone (CID 80677729) is 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2CCC(CBr)CC2)c1.
What is the InChIKey of 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is JVPMJZIUYYHQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-12-3-2-4-14(9-12)10-15(18)17-7-5-13(11-16)6-8-17/h2-4,9,13H,5-8,10-11H2,1H3.
What are the key properties of 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 310.23 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 80677729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).