(4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone

C14H18BrNO2 — CID 113296065

IUPAC(4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone
SMILESCOc1cc(Br)ccc1C(=O)N1CCCC1(C)C
InChIInChI=1S/C14H18BrNO2/c1-14(2)7-4-8-16(14)13(17)11-6-5-10(15)9-12(11)18-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyBJRXNIOMVUOZSX-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.47
Rot. Bonds2

About (4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone

(4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone (PubChem CID 113296065) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone
PubChem CID113296065
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone
SMILESCOc1cc(Br)ccc1C(=O)N1CCCC1(C)C
InChIInChI=1S/C14H18BrNO2/c1-14(2)7-4-8-16(14)13(17)11-6-5-10(15)9-12(11)18-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyBJRXNIOMVUOZSX-UHFFFAOYSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 115368656
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
1-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 78988680
(4-bromo-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 78987496
(4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639440
(4-bromo-2-methoxyphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 81344910
(2,4-diaminophenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 63215793
(4-bromo-2-methoxyphenyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 79005801
(2,2-dimethylpyrrolidin-1-yl)-(4-fluoro-2-methylphenyl)methanone
CID 112702642
1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid
CID 115368654
1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile
CID 115369074
2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid
CID 115368600

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone (CID 113296065) is (4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone is COc1cc(Br)ccc1C(=O)N1CCCC1(C)C.
What is the InChIKey of (4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is BJRXNIOMVUOZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-14(2)7-4-8-16(14)13(17)11-6-5-10(15)9-12(11)18-3/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of (4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone?
(4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 312.21 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 113296065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).