(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone

C16H21BrN2O — CID 79458515

IUPAC(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCC(N3CCCC3)C2)cc1Br
InChIInChI=1S/C16H21BrN2O/c1-12-4-5-13(10-15(12)17)16(20)19-9-6-14(11-19)18-7-2-3-8-18/h4-5,10,14H,2-3,6-9,11H2,1H3
InChIKeyLYNZMCCFENALPQ-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.07
Rot. Bonds2

About (3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone

(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 79458515) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
PubChem CID79458515
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCC(N3CCCC3)C2)cc1Br
InChIInChI=1S/C16H21BrN2O/c1-12-4-5-13(10-15(12)17)16(20)19-9-6-14(11-19)18-7-2-3-8-18/h4-5,10,14H,2-3,6-9,11H2,1H3
InChIKeyLYNZMCCFENALPQ-UHFFFAOYSA-N
XLogP3.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-hydroxy-3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 103951868
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CID 115770446
(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110441496
1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide
CID 81471858
(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81488165
methyl (3S)-1-(3-bromo-4-methylbenzoyl)piperidine-3-carboxylate
CID 79458802
(3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79465138
(3-amino-4-methylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150370
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-3-methylphenyl)methanone
CID 54906207
(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79459484
(4-amino-3-hydroxyphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 107075245

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (CID 79458515) is (3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is Cc1ccc(C(=O)N2CCC(N3CCCC3)C2)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is LYNZMCCFENALPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-12-4-5-13(10-15(12)17)16(20)19-9-6-14(11-19)18-7-2-3-8-18/h4-5,10,14H,2-3,6-9,11H2,1H3.
What are the key properties of (3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 337.26 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 79458515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).