2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

C14H25BrN2O — CID 114328312

IUPAC2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCC(C)(Br)C(=O)N1CCC(CN2CCCC2)CC1
InChIInChI=1S/C14H25BrN2O/c1-14(2,15)13(18)17-9-5-12(6-10-17)11-16-7-3-4-8-16/h12H,3-11H2,1-2H3
InChIKeyAXPHGKWTBVDWDD-UHFFFAOYSA-N
MW317.27 g/mol
LogP2.49
Rot. Bonds3

About 2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 114328312) has the molecular formula C14H25BrN2O and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID114328312
Molecular FormulaC14H25BrN2O
Molecular Weight317.27 g/mol
Exact Mass316.12
IUPAC Name2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCC(C)(Br)C(=O)N1CCC(CN2CCCC2)CC1
InChIInChI=1S/C14H25BrN2O/c1-14(2,15)13(18)17-9-5-12(6-10-17)11-16-7-3-4-8-16/h12H,3-11H2,1-2H3
InChIKeyAXPHGKWTBVDWDD-UHFFFAOYSA-N
XLogP2.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 114328262
2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid
CID 82821865
2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanenitrile
CID 63007703
2-amino-3,3,3-trifluoro-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 79793264
4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 61059386
1-(2-bromo-2-methylpropanoyl)piperidine-4-carboxamide
CID 82109099
2-bromo-1-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 114328777
2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one
CID 114329107
cyclopropyl-[4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone
CID 91919810
3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 62668546
2,2,4,4,5-pentamethyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]hexan-1-one
CID 162766863
2-amino-2-cyclopropyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 60964191

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 114328312) is 2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one is CC(C)(Br)C(=O)N1CCC(CN2CCCC2)CC1.
What is the InChIKey of 2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is AXPHGKWTBVDWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2O/c1-14(2,15)13(18)17-9-5-12(6-10-17)11-16-7-3-4-8-16/h12H,3-11H2,1-2H3.
What are the key properties of 2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?
2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 317.27 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 114328312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).