(5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone

C17H23BrN2O — CID 65309799

IUPAC(5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1ccc(Br)cc1C(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C17H23BrN2O/c1-13-6-7-14(18)11-16(13)17(21)20-10-4-5-15(12-20)19-8-2-3-9-19/h6-7,11,15H,2-5,8-10,12H2,1H3
InChIKeyOTQROQTXDNSZDE-UHFFFAOYSA-N
MW351.29 g/mol
LogP3.46
Rot. Bonds2

About (5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone

(5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 65309799) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is (5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID65309799
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name(5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1ccc(Br)cc1C(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C17H23BrN2O/c1-13-6-7-14(18)11-16(13)17(21)20-10-4-5-15(12-20)19-8-2-3-9-19/h6-7,11,15H,2-5,8-10,12H2,1H3
InChIKeyOTQROQTXDNSZDE-UHFFFAOYSA-N
XLogP3.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-dibromophenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 103882570
(5-bromo-2-chlorophenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 95271389
(4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 86839386
(5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 65309746
(5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 65309140
(5-amino-2,4-dimethylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 102705543
(5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168605
(4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115770446
(5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone
CID 65309510
(5-bromo-2-methylphenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871730
(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80668298
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of (5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 65309799) is (5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for (5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone is Cc1ccc(Br)cc1C(=O)N1CCCC(N2CCCC2)C1.
What is the InChIKey of (5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is OTQROQTXDNSZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O/c1-13-6-7-14(18)11-16(13)17(21)20-10-4-5-15(12-20)19-8-2-3-9-19/h6-7,11,15H,2-5,8-10,12H2,1H3.
What are the key properties of (5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
(5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 351.29 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 65309799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).