(2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone

C16H22BrNO — CID 81110144

IUPAC(2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
SMILESCCC1(CC)CCN(C(=O)c2cc(C)ccc2Br)C1
InChIInChI=1S/C16H22BrNO/c1-4-16(5-2)8-9-18(11-16)15(19)13-10-12(3)6-7-14(13)17/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyLHMCJSYIGYSTSN-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.41
Rot. Bonds3

About (2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone

(2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone (PubChem CID 81110144) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
PubChem CID81110144
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name(2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
SMILESCCC1(CC)CCN(C(=O)c2cc(C)ccc2Br)C1
InChIInChI=1S/C16H22BrNO/c1-4-16(5-2)8-9-18(11-16)15(19)13-10-12(3)6-7-14(13)17/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyLHMCJSYIGYSTSN-UHFFFAOYSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2-bromo-5-methylphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 81109492
1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 81110769
1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 81110258
(2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107029315
1-(2-bromo-5-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 81110057
(2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 81112363
(3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 107872942
(3,3-diethylpyrrolidin-1-yl)-(4-fluoro-2-methylphenyl)methanone
CID 112702471
(2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 103756009
(2-bromo-5-methylphenyl)-(4-propylpiperidin-1-yl)methanone
CID 81110133
(3,3-diethylpyrrolidin-1-yl)-(2,6-dihydroxyphenyl)methanone
CID 103890618
(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80953724

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone (CID 81110144) is (2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone is CCC1(CC)CCN(C(=O)c2cc(C)ccc2Br)C1.
What is the InChIKey of (2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone?
The InChIKey is LHMCJSYIGYSTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-4-16(5-2)8-9-18(11-16)15(19)13-10-12(3)6-7-14(13)17/h6-7,10H,4-5,8-9,11H2,1-3H3.
What are the key properties of (2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone?
(2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone has a molecular weight of 324.26 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 81110144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).