4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one

C16H22BrNO3 — CID 103900409

IUPAC4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one
SMILESCC1CCN(C(=O)CCCOc2ccc(Br)cc2)CC1O
InChIInChI=1S/C16H22BrNO3/c1-12-8-9-18(11-15(12)19)16(20)3-2-10-21-14-6-4-13(17)5-7-14/h4-7,12,15,19H,2-3,8-11H2,1H3
InChIKeyBESDSUUOAONPNN-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.84
Rot. Bonds5

About 4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one

4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one (PubChem CID 103900409) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one
PubChem CID103900409
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one
SMILESCC1CCN(C(=O)CCCOc2ccc(Br)cc2)CC1O
InChIInChI=1S/C16H22BrNO3/c1-12-8-9-18(11-15(12)19)16(20)3-2-10-21-14-6-4-13(17)5-7-14/h4-7,12,15,19H,2-3,8-11H2,1H3
InChIKeyBESDSUUOAONPNN-UHFFFAOYSA-N
XLogP2.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131148
4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 79031097
5-(4-bromophenoxy)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119488002
1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 171138770
5-(4-bromophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644514
1-(3-hydroxy-4-methylpiperidin-1-yl)-4-(methylamino)butan-1-one
CID 102957222
(4-bromophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901069
4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
CID 103727223
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 62372715
4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one
CID 99789418
3-(2-aminophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 102954849
1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 43171031

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one (CID 103900409) is 4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one is CC1CCN(C(=O)CCCOc2ccc(Br)cc2)CC1O.
What is the InChIKey of 4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one?
The InChIKey is BESDSUUOAONPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-12-8-9-18(11-15(12)19)16(20)3-2-10-21-14-6-4-13(17)5-7-14/h4-7,12,15,19H,2-3,8-11H2,1H3.
What are the key properties of 4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one?
4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one has a molecular weight of 356.26 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 103900409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).