(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone

C13H17BrN2O — CID 94475878

IUPAC(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
SMILESCN[C@@H]1CCCN(C(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C13H17BrN2O/c1-15-12-6-3-7-16(9-12)13(17)10-4-2-5-11(14)8-10/h2,4-5,8,12,15H,3,6-7,9H2,1H3/t12-/m1/s1
InChIKeyUEMPVWQXCDIAKZ-GFCCVEGCSA-N
MW297.20 g/mol
LogP2.27
Rot. Bonds2

About (3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone

(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone (PubChem CID 94475878) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
PubChem CID94475878
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
SMILESCN[C@@H]1CCCN(C(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C13H17BrN2O/c1-15-12-6-3-7-16(9-12)13(17)10-4-2-5-11(14)8-10/h2,4-5,8,12,15H,3,6-7,9H2,1H3/t12-/m1/s1
InChIKeyUEMPVWQXCDIAKZ-GFCCVEGCSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-3-(methylamino)piperidin-1-yl]-(3-methylphenyl)methanone
CID 94475796
N,N-dimethyl-3-[3-(methylamino)piperidine-1-carbonyl]benzamide
CID 119493833
(3-aminopiperidin-1-yl)-(3-bromophenyl)methanone;hydrochloride
CID 119377080
[3-[(dimethylamino)methyl]phenyl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124575046
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623
[3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 119488374
N-[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride
CID 119487809
(5-bromo-2-chlorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535972
(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55187606
2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198806
(4-bromo-2,6-difluorophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124517167
N,N-dimethyl-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119492403

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone (CID 94475878) is (3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone is CN[C@@H]1CCCN(C(=O)c2cccc(Br)c2)C1.
What is the InChIKey of (3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone?
The InChIKey is UEMPVWQXCDIAKZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-15-12-6-3-7-16(9-12)13(17)10-4-2-5-11(14)8-10/h2,4-5,8,12,15H,3,6-7,9H2,1H3/t12-/m1/s1.
What are the key properties of (3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone?
(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone has a molecular weight of 297.20 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 94475878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).