1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one

C16H22BrClN2O — CID 125135434

IUPAC1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one
SMILESC[C@@H](N)[C@H]1CCCN(C(=O)CCc2cc(Cl)ccc2Br)C1
InChIInChI=1S/C16H22BrClN2O/c1-11(19)13-3-2-8-20(10-13)16(21)7-4-12-9-14(18)5-6-15(12)17/h5-6,9,11,13H,2-4,7-8,10,19H2,1H3/t11-,13+/m1/s1
InChIKeyNNGCATFMZOQFFS-YPMHNXCESA-N
MW373.72 g/mol
LogP3.62
Rot. Bonds4

About 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one

1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one (PubChem CID 125135434) has the molecular formula C16H22BrClN2O and a molecular weight of 373.72 g/mol. Its IUPAC name is 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one
PubChem CID125135434
Molecular FormulaC16H22BrClN2O
Molecular Weight373.72 g/mol
Exact Mass372.06
IUPAC Name1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one
SMILESC[C@@H](N)[C@H]1CCCN(C(=O)CCc2cc(Cl)ccc2Br)C1
InChIInChI=1S/C16H22BrClN2O/c1-11(19)13-3-2-8-20(10-13)16(21)7-4-12-9-14(18)5-6-15(12)17/h5-6,9,11,13H,2-4,7-8,10,19H2,1H3/t11-,13+/m1/s1
InChIKeyNNGCATFMZOQFFS-YPMHNXCESA-N
XLogP3.62
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.72
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one with MolForge

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Related Compounds

1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone
CID 125147046
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one
CID 125146834
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 125146242
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119594372
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one
CID 124699971
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one
CID 124592375
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 119592635
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119593293
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517338
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 124691260
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
CID 119592777
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849724

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one?
The IUPAC name of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one (CID 125135434) is 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one is C[C@@H](N)[C@H]1CCCN(C(=O)CCc2cc(Cl)ccc2Br)C1.
What is the InChIKey of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one?
The InChIKey is NNGCATFMZOQFFS-YPMHNXCESA-N. The full InChI is InChI=1S/C16H22BrClN2O/c1-11(19)13-3-2-8-20(10-13)16(21)7-4-12-9-14(18)5-6-15(12)17/h5-6,9,11,13H,2-4,7-8,10,19H2,1H3/t11-,13+/m1/s1.
What are the key properties of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one?
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one has a molecular weight of 373.72 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one is sourced from PubChem (CID 125135434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).