[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone

C16H22BrNO — CID 80675864

IUPAC[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCCC2CCCBr)c1
InChIInChI=1S/C16H22BrNO/c1-12-9-13(2)11-14(10-12)16(19)18-8-4-6-15(18)5-3-7-17/h9-11,15H,3-8H2,1-2H3
InChIKeyCBHGDAILMPJLIH-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.08
Rot. Bonds4

About [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone

[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 80675864) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID80675864
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCCC2CCCBr)c1
InChIInChI=1S/C16H22BrNO/c1-12-9-13(2)11-14(10-12)16(19)18-8-4-6-15(18)5-3-7-17/h9-11,15H,3-8H2,1-2H3
InChIKeyCBHGDAILMPJLIH-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 63394765
2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370453
[2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802319
(3,5-dibromophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932935
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 124576168
3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide
CID 142673349
3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzamide
CID 90757369
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid
CID 141091395
3-[1-(3-fluoro-5-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 115924049
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride
CID 141091394
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 80676752
[2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80676222

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone (CID 80675864) is [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CCCC2CCCBr)c1.
What is the InChIKey of [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is CBHGDAILMPJLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-12-9-13(2)11-14(10-12)16(19)18-8-4-6-15(18)5-3-7-17/h9-11,15H,3-8H2,1-2H3.
What are the key properties of [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone?
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 324.26 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 80675864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).