4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one

C16H23BrN2O2 — CID 119562734

IUPAC4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
SMILESCNC1CCN(C(=O)CCCOc2ccccc2Br)CC1
InChIInChI=1S/C16H23BrN2O2/c1-18-13-8-10-19(11-9-13)16(20)7-4-12-21-15-6-3-2-5-14(15)17/h2-3,5-6,13,18H,4,7-12H2,1H3
InChIKeyFZCULSWFAKLTBL-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.82
Rot. Bonds6

About 4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one

4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one (PubChem CID 119562734) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
PubChem CID119562734
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
SMILESCNC1CCN(C(=O)CCCOc2ccccc2Br)CC1
InChIInChI=1S/C16H23BrN2O2/c1-18-13-8-10-19(11-9-13)16(20)7-4-12-21-15-6-3-2-5-14(15)17/h2-3,5-6,13,18H,4,7-12H2,1H3
InChIKeyFZCULSWFAKLTBL-UHFFFAOYSA-N
XLogP2.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.82
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-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119559885
3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119542780
N-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 60511421
3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119563431
1-(4-aminopiperidin-1-yl)-3-(2-bromophenoxy)propan-1-one
CID 119372982
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108565449
4-(4-methoxyphenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119559826
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-ethylbutanamide
CID 108555612
4-(3-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119563084
4-(2-bromophenoxy)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]butanamide
CID 49072721
methyl 1-[4-(2-aminophenoxy)butanoyl]piperidine-4-carboxylate
CID 84551777
1-[4-(methylamino)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119561175

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one (CID 119562734) is 4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one is CNC1CCN(C(=O)CCCOc2ccccc2Br)CC1.
What is the InChIKey of 4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one?
The InChIKey is FZCULSWFAKLTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-18-13-8-10-19(11-9-13)16(20)7-4-12-21-15-6-3-2-5-14(15)17/h2-3,5-6,13,18H,4,7-12H2,1H3.
What are the key properties of 4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one?
4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one has a molecular weight of 355.28 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 119562734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).