3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one

C14H19BrN2O — CID 86813580

IUPAC3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESNCCC(=O)N1CCCC1Cc1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O/c15-12-5-3-11(4-6-12)10-13-2-1-9-17(13)14(18)7-8-16/h3-6,13H,1-2,7-10,16H2
InChIKeyVEIPVNJGFIOXGQ-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.33
Rot. Bonds4

About 3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one

3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 86813580) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID86813580
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESNCCC(=O)N1CCCC1Cc1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O/c15-12-5-3-11(4-6-12)10-13-2-1-9-17(13)14(18)7-8-16/h3-6,13H,1-2,7-10,16H2
InChIKeyVEIPVNJGFIOXGQ-UHFFFAOYSA-N
XLogP2.33
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 83623294
7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one
CID 60940295
1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 47079509
2-(2-aminoethoxy)-1-(2-benzylpyrrolidin-1-yl)ethanone
CID 79473851
N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide
CID 112809261
3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578254
2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone
CID 55186103
3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651279
2-(1-aminocyclobutyl)-1-(2-benzylpyrrolidin-1-yl)ethanone
CID 79854779
1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone
CID 80659749
3-amino-1-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 125134386
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one (CID 86813580) is 3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one is NCCC(=O)N1CCCC1Cc1ccc(Br)cc1.
What is the InChIKey of 3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is VEIPVNJGFIOXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c15-12-5-3-11(4-6-12)10-13-2-1-9-17(13)14(18)7-8-16/h3-6,13H,1-2,7-10,16H2.
What are the key properties of 3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one?
3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 311.22 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 86813580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).