1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone

C15H20BrClN2O — CID 125147046

IUPAC1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone
SMILESC[C@@H](N)[C@@H]1CCCN(C(=O)Cc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C15H20BrClN2O/c1-10(18)12-3-2-6-19(9-12)15(20)7-11-4-5-13(17)8-14(11)16/h4-5,8,10,12H,2-3,6-7,9,18H2,1H3/t10-,12-/m1/s1
InChIKeySVJAQWWKXGQHIH-ZYHUDNBSSA-N
MW359.70 g/mol
LogP3.23
Rot. Bonds3

About 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone

1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone (PubChem CID 125147046) has the molecular formula C15H20BrClN2O and a molecular weight of 359.70 g/mol. Its IUPAC name is 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone
PubChem CID125147046
Molecular FormulaC15H20BrClN2O
Molecular Weight359.70 g/mol
Exact Mass358.04
IUPAC Name1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone
SMILESC[C@@H](N)[C@@H]1CCCN(C(=O)Cc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C15H20BrClN2O/c1-10(18)12-3-2-6-19(9-12)15(20)7-11-4-5-13(17)8-14(11)16/h4-5,8,10,12H,2-3,6-7,9,18H2,1H3/t10-,12-/m1/s1
InChIKeySVJAQWWKXGQHIH-ZYHUDNBSSA-N
XLogP3.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.70
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one
CID 125135434
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one
CID 125146834
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 124691260
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-(3-bromophenyl)ethanone
CID 95357592
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357594
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 125119704
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride
CID 119594740
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 119592635
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride
CID 86777585
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119594372
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119593293

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone?
The IUPAC name of 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone (CID 125147046) is 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone is C[C@@H](N)[C@@H]1CCCN(C(=O)Cc2ccc(Cl)cc2Br)C1.
What is the InChIKey of 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone?
The InChIKey is SVJAQWWKXGQHIH-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H20BrClN2O/c1-10(18)12-3-2-6-19(9-12)15(20)7-11-4-5-13(17)8-14(11)16/h4-5,8,10,12H,2-3,6-7,9,18H2,1H3/t10-,12-/m1/s1.
What are the key properties of 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone?
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone has a molecular weight of 359.70 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone is sourced from PubChem (CID 125147046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).