2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one

C15H29BrN2O — CID 54875819

IUPAC2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCCN(CC)CC1CCN(C(=O)C(Br)C(C)C)CC1
InChIInChI=1S/C15H29BrN2O/c1-5-17(6-2)11-13-7-9-18(10-8-13)15(19)14(16)12(3)4/h12-14H,5-11H2,1-4H3
InChIKeySGETYBXYXVOSPF-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.99
Rot. Bonds6

About 2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one

2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 54875819) has the molecular formula C15H29BrN2O and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one
PubChem CID54875819
Molecular FormulaC15H29BrN2O
Molecular Weight333.31 g/mol
Exact Mass332.15
IUPAC Name2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCCN(CC)CC1CCN(C(=O)C(Br)C(C)C)CC1
InChIInChI=1S/C15H29BrN2O/c1-5-17(6-2)11-13-7-9-18(10-8-13)15(19)14(16)12(3)4/h12-14H,5-11H2,1-4H3
InChIKeySGETYBXYXVOSPF-UHFFFAOYSA-N
XLogP2.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.99
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

(2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119851985
2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 54874457
1-[4-(diethylaminomethyl)piperidin-1-yl]propan-1-one
CID 60776234
1-(2-bromo-3-methylbutanoyl)-N-ethylpiperidine-4-carboxamide
CID 54875467
3-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]butan-1-one
CID 54874480
1-(2-bromo-3-methylbutanoyl)-N-methylpiperidine-4-carboxamide
CID 43578941
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 63165078
(2R)-2-amino-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 79012715
5-[4-(diethylaminomethyl)piperidin-1-yl]-5-oxopentanoic acid
CID 60951540
(2S)-2-amino-1-[4-[(dimethylamino)methyl]piperidin-1-yl]propan-1-one
CID 61148515
1-[4-(diethylaminomethyl)piperidin-1-yl]-2-(prop-2-enylamino)ethanone
CID 79279608
(1-aminocyclobutyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone
CID 81172457

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one (CID 54875819) is 2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one is CCN(CC)CC1CCN(C(=O)C(Br)C(C)C)CC1.
What is the InChIKey of 2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is SGETYBXYXVOSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrN2O/c1-5-17(6-2)11-13-7-9-18(10-8-13)15(19)14(16)12(3)4/h12-14H,5-11H2,1-4H3.
What are the key properties of 2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one?
2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 333.31 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 54875819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).