1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone

C15H19BrClNO — CID 112748459

IUPAC1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESCC(Br)CC1CCCN1C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C15H19BrClNO/c1-11(16)8-14-6-3-7-18(14)15(19)10-12-4-2-5-13(17)9-12/h2,4-5,9,11,14H,3,6-8,10H2,1H3
InChIKeyHUWKLIHQMJXKGJ-UHFFFAOYSA-N
MW344.68 g/mol
LogP4.05
Rot. Bonds4

About 1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone

1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone (PubChem CID 112748459) has the molecular formula C15H19BrClNO and a molecular weight of 344.68 g/mol. Its IUPAC name is 1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
PubChem CID112748459
Molecular FormulaC15H19BrClNO
Molecular Weight344.68 g/mol
Exact Mass343.03
IUPAC Name1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESCC(Br)CC1CCCN1C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C15H19BrClNO/c1-11(16)8-14-6-3-7-18(14)15(19)10-12-4-2-5-13(17)9-12/h2,4-5,9,11,14H,3,6-8,10H2,1H3
InChIKeyHUWKLIHQMJXKGJ-UHFFFAOYSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 54.05
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-(3-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030258
2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]acetic acid
CID 62505452
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79548752
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
CID 79540297
2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone
CID 79540436
3-amino-4-(3-chlorophenyl)-1-[(2R)-2-ethylpyrrolidin-1-yl]butan-1-one
CID 143059775
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 80678156
2-(3-chlorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 112537658
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81485186
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650673
2-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62498208
1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
CID 116639946

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone?
The IUPAC name of 1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone (CID 112748459) is 1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone.
What is the SMILES notation for 1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone?
The canonical SMILES for 1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone is CC(Br)CC1CCCN1C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone?
The InChIKey is HUWKLIHQMJXKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO/c1-11(16)8-14-6-3-7-18(14)15(19)10-12-4-2-5-13(17)9-12/h2,4-5,9,11,14H,3,6-8,10H2,1H3.
What are the key properties of 1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone?
1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone has a molecular weight of 344.68 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone is sourced from PubChem (CID 112748459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).