1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one

C16H22BrNO2 — CID 80660691

IUPAC1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCCC(CBr)C2)c1
InChIInChI=1S/C16H22BrNO2/c1-13-4-2-6-15(10-13)20-9-7-16(19)18-8-3-5-14(11-17)12-18/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3
InChIKeyAHRGQEGVJVLUPM-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.40
Rot. Bonds5

About 1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one

1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one (PubChem CID 80660691) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
PubChem CID80660691
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCCC(CBr)C2)c1
InChIInChI=1S/C16H22BrNO2/c1-13-4-2-6-15(10-13)20-9-7-16(19)18-8-3-5-14(11-17)12-18/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3
InChIKeyAHRGQEGVJVLUPM-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.40
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

1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride
CID 119464975
1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80678009
1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80678341
1-[3-(methylamino)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 81466275
(3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid
CID 124576583
1-(4-amino-3-methylpiperidin-1-yl)-3-(3-methylphenoxy)propan-1-one
CID 79867710
3-(3-methylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 65418099
1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119594107
[2-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 95867203
3-(3-aminophenoxy)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 61090343
ethyl 3-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110638519
1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone
CID 80661274

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one?
The IUPAC name of 1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one (CID 80660691) is 1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one is Cc1cccc(OCCC(=O)N2CCCC(CBr)C2)c1.
What is the InChIKey of 1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one?
The InChIKey is AHRGQEGVJVLUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-13-4-2-6-15(10-13)20-9-7-16(19)18-8-3-5-14(11-17)12-18/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3.
What are the key properties of 1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one?
1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one has a molecular weight of 340.26 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one is sourced from PubChem (CID 80660691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).