1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one

C16H22BrClN2O2 — CID 125146834

IUPAC1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one
SMILESC[C@@H](N)[C@H]1CCCN(C(=O)CCOc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C16H22BrClN2O2/c1-11(19)12-3-2-7-20(10-12)16(21)6-8-22-15-5-4-13(18)9-14(15)17/h4-5,9,11-12H,2-3,6-8,10,19H2,1H3/t11-,12+/m1/s1
InChIKeyQGMSCJLTBKYZDC-NEPJUHHUSA-N
MW389.72 g/mol
LogP3.46
Rot. Bonds5

About 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one

1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one (PubChem CID 125146834) has the molecular formula C16H22BrClN2O2 and a molecular weight of 389.72 g/mol. Its IUPAC name is 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one
PubChem CID125146834
Molecular FormulaC16H22BrClN2O2
Molecular Weight389.72 g/mol
Exact Mass388.06
IUPAC Name1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one
SMILESC[C@@H](N)[C@H]1CCCN(C(=O)CCOc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C16H22BrClN2O2/c1-11(19)12-3-2-7-20(10-12)16(21)6-8-22-15-5-4-13(18)9-14(15)17/h4-5,9,11-12H,2-3,6-8,10,19H2,1H3/t11-,12+/m1/s1
InChIKeyQGMSCJLTBKYZDC-NEPJUHHUSA-N
XLogP3.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.72
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one with MolForge

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Related Compounds

1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one
CID 125146243
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone
CID 125147046
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 119592635
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one
CID 125135434
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 119520359
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119594372
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 124592217
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride
CID 120658605
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-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119593343
1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119593930
1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119594107

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one?
The IUPAC name of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one (CID 125146834) is 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one?
The canonical SMILES for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one is C[C@@H](N)[C@H]1CCCN(C(=O)CCOc2ccc(Cl)cc2Br)C1.
What is the InChIKey of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one?
The InChIKey is QGMSCJLTBKYZDC-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H22BrClN2O2/c1-11(19)12-3-2-7-20(10-12)16(21)6-8-22-15-5-4-13(18)9-14(15)17/h4-5,9,11-12H,2-3,6-8,10,19H2,1H3/t11-,12+/m1/s1.
What are the key properties of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one?
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one has a molecular weight of 389.72 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one is sourced from PubChem (CID 125146834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).