1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one

C16H23BrN2O2 — CID 124691665

IUPAC1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CC[C@H](N)C[C@@H]2C)c(Br)c1
InChIInChI=1S/C16H23BrN2O2/c1-11-3-4-15(14(17)9-11)21-8-6-16(20)19-7-5-13(18)10-12(19)2/h3-4,9,12-13H,5-8,10,18H2,1-2H3/t12-,13-/m0/s1
InChIKeyFBHHQFGYKDFUBM-STQMWFEESA-N
MW355.28 g/mol
LogP2.86
Rot. Bonds4

About 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one

1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one (PubChem CID 124691665) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one
PubChem CID124691665
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CC[C@H](N)C[C@@H]2C)c(Br)c1
InChIInChI=1S/C16H23BrN2O2/c1-11-3-4-15(14(17)9-11)21-8-6-16(20)19-7-5-13(18)10-12(19)2/h3-4,9,12-13H,5-8,10,18H2,1-2H3/t12-,13-/m0/s1
InChIKeyFBHHQFGYKDFUBM-STQMWFEESA-N
XLogP2.86
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one with MolForge

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Related Compounds

1-(4-amino-2-methylpiperidin-1-yl)-3-(2,3-dichlorophenoxy)propan-1-one
CID 122149230
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 124689317
1-(4-amino-2-methylpiperidin-1-yl)-3-(2-fluorophenoxy)propan-1-one
CID 122149049
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one
CID 119437251
3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119563431
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 124691222
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 119520359
1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one
CID 124693823
3-[3-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-oxopropoxy]benzamide
CID 124691675
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 119664231
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one
CID 124689344
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one
CID 124691321

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one?
The IUPAC name of 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one (CID 124691665) is 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one is Cc1ccc(OCCC(=O)N2CC[C@H](N)C[C@@H]2C)c(Br)c1.
What is the InChIKey of 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one?
The InChIKey is FBHHQFGYKDFUBM-STQMWFEESA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-11-3-4-15(14(17)9-11)21-8-6-16(20)19-7-5-13(18)10-12(19)2/h3-4,9,12-13H,5-8,10,18H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one?
1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one has a molecular weight of 355.28 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one is sourced from PubChem (CID 124691665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).