1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one

C15H20BrNO — CID 80667782

IUPAC1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCC(CBr)C1)c1ccccc1
InChIInChI=1S/C15H20BrNO/c1-2-14(13-6-4-3-5-7-13)15(18)17-9-8-12(10-16)11-17/h3-7,12,14H,2,8-11H2,1H3
InChIKeyPKFKRXZCYWMIGE-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.42
Rot. Bonds4

About 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one

1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one (PubChem CID 80667782) has the molecular formula C15H20BrNO and a molecular weight of 310.23 g/mol. Its IUPAC name is 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
PubChem CID80667782
Molecular FormulaC15H20BrNO
Molecular Weight310.23 g/mol
Exact Mass309.07
IUPAC Name1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCC(CBr)C1)c1ccccc1
InChIInChI=1S/C15H20BrNO/c1-2-14(13-6-4-3-5-7-13)15(18)17-9-8-12(10-16)11-17/h3-7,12,14H,2,8-11H2,1H3
InChIKeyPKFKRXZCYWMIGE-UHFFFAOYSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.42
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

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63264037
1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 80669505
1-(3-aminoazetidin-1-yl)-2-phenylbutan-1-one
CID 63753267
N-methyl-1-(2-phenylbutanoyl)piperidine-4-carboxamide
CID 43064111
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
1-(3-methylpiperazin-1-yl)-2-phenylbutan-1-one;hydrochloride
CID 119579782
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-phenylpentan-1-one
CID 62372521
N-[[(3R)-1-[(2R)-2-phenylbutanoyl]piperidin-3-yl]methyl]butanamide
CID 95158748
1-(2-phenylpentanoyl)piperidine-4-carboxylic acid
CID 75416877
2-chloro-1-[3-(methoxymethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 64569488
3-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 114797349
1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 119595885

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one (CID 80667782) is 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCC(CBr)C1)c1ccccc1.
What is the InChIKey of 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one?
The InChIKey is PKFKRXZCYWMIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-2-14(13-6-4-3-5-7-13)15(18)17-9-8-12(10-16)11-17/h3-7,12,14H,2,8-11H2,1H3.
What are the key properties of 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one?
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one has a molecular weight of 310.23 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 80667782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).