1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone

C15H21BrN2O — CID 95357592

IUPAC1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
SMILESC[C@H](N)[C@@H]1CCCN(C(=O)Cc2cccc(Br)c2)C1
InChIInChI=1S/C15H21BrN2O/c1-11(17)13-5-3-7-18(10-13)15(19)9-12-4-2-6-14(16)8-12/h2,4,6,8,11,13H,3,5,7,9-10,17H2,1H3/t11-,13+/m0/s1
InChIKeyHVBDAGPMESHPOS-WCQYABFASA-N
MW325.25 g/mol
LogP2.58
Rot. Bonds3

About 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone

1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone (PubChem CID 95357592) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
PubChem CID95357592
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
SMILESC[C@H](N)[C@@H]1CCCN(C(=O)Cc2cccc(Br)c2)C1
InChIInChI=1S/C15H21BrN2O/c1-11(17)13-5-3-7-18(10-13)15(19)9-12-4-2-6-14(16)8-12/h2,4,6,8,11,13H,3,5,7,9-10,17H2,1H3/t11-,13+/m0/s1
InChIKeyHVBDAGPMESHPOS-WCQYABFASA-N
XLogP2.58
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357594
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 124690087
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 125119581
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517338
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 119594342
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
CID 119595026
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-(4-methoxyphenyl)ethanone;hydrochloride
CID 119593429
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
CID 119592777
N-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-2-phenylacetamide;hydrochloride
CID 119593240
2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119595018
1-[4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]phenyl]pyrrolidin-2-one;hydrochloride
CID 119595857

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone?
The IUPAC name of 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone (CID 95357592) is 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone is C[C@H](N)[C@@H]1CCCN(C(=O)Cc2cccc(Br)c2)C1.
What is the InChIKey of 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone?
The InChIKey is HVBDAGPMESHPOS-WCQYABFASA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-11(17)13-5-3-7-18(10-13)15(19)9-12-4-2-6-14(16)8-12/h2,4,6,8,11,13H,3,5,7,9-10,17H2,1H3/t11-,13+/m0/s1.
What are the key properties of 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone?
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone has a molecular weight of 325.25 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone is sourced from PubChem (CID 95357592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).