1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one

C14H26BrNO — CID 102962283

IUPAC1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one
SMILESCC1CCN(C(=O)CC(C)C(C)(C)C)CC1Br
InChIInChI=1S/C14H26BrNO/c1-10-6-7-16(9-12(10)15)13(17)8-11(2)14(3,4)5/h10-12H,6-9H2,1-5H3
InChIKeyCXYMLCSUPPLAFE-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.69
Rot. Bonds2

About 1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one

1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one (PubChem CID 102962283) has the molecular formula C14H26BrNO and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one
PubChem CID102962283
Molecular FormulaC14H26BrNO
Molecular Weight304.27 g/mol
Exact Mass303.12
IUPAC Name1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one
SMILESCC1CCN(C(=O)CC(C)C(C)(C)C)CC1Br
InChIInChI=1S/C14H26BrNO/c1-10-6-7-16(9-12(10)15)13(17)8-11(2)14(3,4)5/h10-12H,6-9H2,1-5H3
InChIKeyCXYMLCSUPPLAFE-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride
CID 119934172
1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 63833340
1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one
CID 63832597
(3R)-1-[(3R)-3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 97086384
3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one
CID 81427089
1-(3-bromo-4-methylpiperidin-1-yl)ethanone
CID 102962242
1-(3,5-dimethylpiperazin-1-yl)-3,4,4-trimethylpentan-1-one
CID 63871945
1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 165439664
1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one
CID 86938379
1-[4-(2-hydroxyethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 82690835
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 81483865
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride
CID 119621897

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one (CID 102962283) is 1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one is CC1CCN(C(=O)CC(C)C(C)(C)C)CC1Br.
What is the InChIKey of 1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one?
The InChIKey is CXYMLCSUPPLAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrNO/c1-10-6-7-16(9-12(10)15)13(17)8-11(2)14(3,4)5/h10-12H,6-9H2,1-5H3.
What are the key properties of 1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one?
1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one has a molecular weight of 304.27 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 102962283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).