(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone

C13H16BrNO2 — CID 61226218

IUPAC(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC(C)C2)cc1Br
InChIInChI=1S/C13H16BrNO2/c1-9-5-6-15(8-9)13(16)10-3-4-12(17-2)11(14)7-10/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyNPFUPXXAVLBJLH-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.94
Rot. Bonds2

About (3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone

(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone (PubChem CID 61226218) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
PubChem CID61226218
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC(C)C2)cc1Br
InChIInChI=1S/C13H16BrNO2/c1-9-5-6-15(8-9)13(16)10-3-4-12(17-2)11(14)7-10/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyNPFUPXXAVLBJLH-UHFFFAOYSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113348315
(3-bromo-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 60660628
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
(3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 110424514
(3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 110610262
[2-(1-aminoethyl)morpholin-4-yl]-(3-bromo-4-methoxyphenyl)methanone
CID 81484800
(4-methoxy-3-methylphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 95970544
(3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone
CID 62078417
(3-bromo-4-methoxyphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 93460391
(3-bromo-4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398712

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone (CID 61226218) is (3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone is COc1ccc(C(=O)N2CCC(C)C2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone?
The InChIKey is NPFUPXXAVLBJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-5-6-15(8-9)13(16)10-3-4-12(17-2)11(14)7-10/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone?
(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone has a molecular weight of 298.18 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 61226218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).