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

C17H25BrN2O — CID 124592419

IUPAC(3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one
SMILESC[C@H](CC(=O)N1CCC[C@H]([C@@H](C)N)C1)c1ccccc1Br
InChIInChI=1S/C17H25BrN2O/c1-12(15-7-3-4-8-16(15)18)10-17(21)20-9-5-6-14(11-20)13(2)19/h3-4,7-8,12-14H,5-6,9-11,19H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyQNALOCAVXOGUEW-MCIONIFRSA-N
MW353.30 g/mol
LogP3.53
Rot. Bonds4

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

(3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one (PubChem CID 124592419) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is (3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one
PubChem CID124592419
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name(3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one
SMILESC[C@H](CC(=O)N1CCC[C@H]([C@@H](C)N)C1)c1ccccc1Br
InChIInChI=1S/C17H25BrN2O/c1-12(15-7-3-4-8-16(15)18)10-17(21)20-9-5-6-14(11-20)13(2)19/h3-4,7-8,12-14H,5-6,9-11,19H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyQNALOCAVXOGUEW-MCIONIFRSA-N
XLogP3.53
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one with MolForge

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Related Compounds

3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid
CID 97338913
1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride
CID 119595280
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one
CID 119593639
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 119595798
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one
CID 126791893
1-[3-(1-aminoethyl)piperidin-1-yl]-3,4-dimethylpentan-1-one
CID 119596793
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
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513786
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-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 119520970

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one?
The IUPAC name of (3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one (CID 124592419) is (3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one.
What is the SMILES notation for (3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one?
The canonical SMILES for (3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one is C[C@H](CC(=O)N1CCC[C@H]([C@@H](C)N)C1)c1ccccc1Br.
What is the InChIKey of (3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one?
The InChIKey is QNALOCAVXOGUEW-MCIONIFRSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-12(15-7-3-4-8-16(15)18)10-17(21)20-9-5-6-14(11-20)13(2)19/h3-4,7-8,12-14H,5-6,9-11,19H2,1-2H3/t12-,13-,14+/m1/s1.
What are the key properties of (3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one?
(3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one has a molecular weight of 353.30 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one is sourced from PubChem (CID 124592419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).