(3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone

C13H17BrN2O — CID 80677600

IUPAC(3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CCC(Br)C2)c1
InChIInChI=1S/C13H17BrN2O/c1-15(2)12-5-3-4-10(8-12)13(17)16-7-6-11(14)9-16/h3-5,8,11H,6-7,9H2,1-2H3
InChIKeyRVZPNCDWIDABSJ-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.36
Rot. Bonds2

About (3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone

(3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone (PubChem CID 80677600) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name(3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone
PubChem CID80677600
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CCC(Br)C2)c1
InChIInChI=1S/C13H17BrN2O/c1-15(2)12-5-3-4-10(8-12)13(17)16-7-6-11(14)9-16/h3-5,8,11H,6-7,9H2,1-2H3
InChIKeyRVZPNCDWIDABSJ-UHFFFAOYSA-N
XLogP2.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone
CID 80660078
[3-(dimethylamino)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584571
(3-bromophenyl)-(3-bromopyrrolidin-1-yl)methanone
CID 80677696
methyl 1-[3-(dimethylamino)benzoyl]pyrrolidine-3-carboxylate
CID 47340246
[3-(dimethylamino)phenyl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178515
[3-(dimethylamino)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63104909
N-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 51094004
[3-(dimethylamino)phenyl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585104
[4-(aminomethyl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 53489592
[3-(dimethylamino)phenyl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 94014765
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 121022719

Frequently Asked Questions

What is the IUPAC name of (3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone?
The IUPAC name of (3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone (CID 80677600) is (3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone.
What is the SMILES notation for (3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone?
The canonical SMILES for (3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone is CN(C)c1cccc(C(=O)N2CCC(Br)C2)c1.
What is the InChIKey of (3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone?
The InChIKey is RVZPNCDWIDABSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-15(2)12-5-3-4-10(8-12)13(17)16-7-6-11(14)9-16/h3-5,8,11H,6-7,9H2,1-2H3.
What are the key properties of (3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone?
(3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone has a molecular weight of 297.20 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 80677600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).