(5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

C14H18BrNO2 — CID 102738277

IUPAC(5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCc1ccc(Br)cc1C(=O)N1CCC(C)C1CO
InChIInChI=1S/C14H18BrNO2/c1-9-3-4-11(15)7-12(9)14(18)16-6-5-10(2)13(16)8-17/h3-4,7,10,13,17H,5-6,8H2,1-2H3
InChIKeyGRMQPTOSXKPYRP-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.60
Rot. Bonds2

About (5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

(5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 102738277) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID102738277
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCc1ccc(Br)cc1C(=O)N1CCC(C)C1CO
InChIInChI=1S/C14H18BrNO2/c1-9-3-4-11(15)7-12(9)14(18)16-6-5-10(2)13(16)8-17/h3-4,7,10,13,17H,5-6,8H2,1-2H3
InChIKeyGRMQPTOSXKPYRP-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102782840
(5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102777011
(4-bromo-2-hydroxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102737810
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 102787042
(5-bromo-2-methylphenyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 65309438
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 102787415
(5-bromo-2-methylphenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871730
(5-bromo-2-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 65308017
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 102786719
(3,6-dimethylpyridazin-4-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738116
(5-bromo-2-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 65309657
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-methyl-2-(methylamino)phenyl]methanone
CID 102789296

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (CID 102738277) is (5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is Cc1ccc(Br)cc1C(=O)N1CCC(C)C1CO.
What is the InChIKey of (5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is GRMQPTOSXKPYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-3-4-11(15)7-12(9)14(18)16-6-5-10(2)13(16)8-17/h3-4,7,10,13,17H,5-6,8H2,1-2H3.
What are the key properties of (5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
(5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 312.21 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 102738277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).