3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one

C16H23BrN2O2 — CID 119563431

IUPAC3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
SMILESCNC1CCN(C(=O)CCOc2ccc(C)cc2Br)CC1
InChIInChI=1S/C16H23BrN2O2/c1-12-3-4-15(14(17)11-12)21-10-7-16(20)19-8-5-13(18-2)6-9-19/h3-4,11,13,18H,5-10H2,1-2H3
InChIKeySAYTWWDSXQAEEY-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.74
Rot. Bonds5

About 3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one

3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one (PubChem CID 119563431) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
PubChem CID119563431
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
SMILESCNC1CCN(C(=O)CCOc2ccc(C)cc2Br)CC1
InChIInChI=1S/C16H23BrN2O2/c1-12-3-4-15(14(17)11-12)21-10-7-16(20)19-8-5-13(18-2)6-9-19/h3-4,11,13,18H,5-10H2,1-2H3
InChIKeySAYTWWDSXQAEEY-UHFFFAOYSA-N
XLogP2.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119559885
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 119520359
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 119664231
4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119562734
3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 4740245
3-(2,4-dimethylphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575300
1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one
CID 124691665
1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 43238325
3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575112
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one
CID 119437251
N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 170069452
4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
CID 4742141

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one (CID 119563431) is 3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one is CNC1CCN(C(=O)CCOc2ccc(C)cc2Br)CC1.
What is the InChIKey of 3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one?
The InChIKey is SAYTWWDSXQAEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-12-3-4-15(14(17)11-12)21-10-7-16(20)19-8-5-13(18-2)6-9-19/h3-4,11,13,18H,5-10H2,1-2H3.
What are the key properties of 3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one?
3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one has a molecular weight of 355.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119563431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).