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

C14H19BrN2O — CID 80660078

IUPAC(3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CCCC(Br)C2)c1
InChIInChI=1S/C14H19BrN2O/c1-16(2)13-7-3-5-11(9-13)14(18)17-8-4-6-12(15)10-17/h3,5,7,9,12H,4,6,8,10H2,1-2H3
InChIKeyWRILTMGQTMQYRA-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.75
Rot. Bonds2

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

(3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone (PubChem CID 80660078) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is (3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name(3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone
PubChem CID80660078
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name(3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CCCC(Br)C2)c1
InChIInChI=1S/C14H19BrN2O/c1-16(2)13-7-3-5-11(9-13)14(18)17-8-4-6-12(15)10-17/h3,5,7,9,12H,4,6,8,10H2,1-2H3
InChIKeyWRILTMGQTMQYRA-UHFFFAOYSA-N
XLogP2.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.75
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-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone
CID 80677600
[3-(dimethylamino)phenyl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 94014765
1-[3-(dimethylamino)benzoyl]-N'-hydroxypiperidine-3-carboximidamide
CID 77041690
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
[3-(dimethylamino)phenyl]-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 95293500
[3-(2-aminoethyl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 63767839
(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 80660380
[3-(dimethylamino)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63104909
(3S)-1-[3-(dimethylamino)benzoyl]-N-propylpiperidine-3-carboxamide
CID 94392069
[3-(dimethylamino)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584571
[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 26398252
1-[3-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43329171

Frequently Asked Questions

What is the IUPAC name of (3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone?
The IUPAC name of (3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone (CID 80660078) is (3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone.
What is the SMILES notation for (3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone?
The canonical SMILES for (3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone is CN(C)c1cccc(C(=O)N2CCCC(Br)C2)c1.
What is the InChIKey of (3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone?
The InChIKey is WRILTMGQTMQYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-16(2)13-7-3-5-11(9-13)14(18)17-8-4-6-12(15)10-17/h3,5,7,9,12H,4,6,8,10H2,1-2H3.
What are the key properties of (3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone?
(3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone has a molecular weight of 311.22 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 80660078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).