[3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone

C15H21BrN2O — CID 80660500

IUPAC[3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCCC(CBr)C2)cc1
InChIInChI=1S/C15H21BrN2O/c1-17(2)14-7-5-13(6-8-14)15(19)18-9-3-4-12(10-16)11-18/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyCHGQGXDETHMKHQ-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.00
Rot. Bonds3

About [3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone

[3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone (PubChem CID 80660500) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone
PubChem CID80660500
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCCC(CBr)C2)cc1
InChIInChI=1S/C15H21BrN2O/c1-17(2)14-7-5-13(6-8-14)15(19)18-9-3-4-12(10-16)11-18/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyCHGQGXDETHMKHQ-UHFFFAOYSA-N
XLogP3.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.00
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

[(3R)-3-aminopiperidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 102983493
[3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80661392
(3-chloropiperidin-1-yl)-[4-(dimethylamino)phenyl]methanone
CID 63393268
N-cyclopropyl-3-[(3S)-1-[4-(dimethylamino)benzoyl]piperidin-3-yl]propanamide
CID 26397692
(3-aminopiperidin-1-yl)-[4-[methyl(propyl)amino]phenyl]methanone
CID 119381942
[4-(dimethylamino)phenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone
CID 143704311
[3-(bromomethyl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104672520
[2-(bromomethyl)morpholin-4-yl]-[4-(dimethylamino)phenyl]methanone
CID 81211880
[4-(dimethylamino)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261919
[2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 116639422
[3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 72941096
[4-(dimethylamino)phenyl]-[3-[(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone
CID 91911296

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone (CID 80660500) is [3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone is CN(C)c1ccc(C(=O)N2CCCC(CBr)C2)cc1.
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The InChIKey is CHGQGXDETHMKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-17(2)14-7-5-13(6-8-14)15(19)18-9-3-4-12(10-16)11-18/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone?
[3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone has a molecular weight of 325.25 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 80660500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).