1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one

C10H18BrNO — CID 106839427

IUPAC1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C(C)Br)CC1
InChIInChI=1S/C10H18BrNO/c1-3-10(13)12-6-4-9(5-7-12)8(2)11/h8-9H,3-7H2,1-2H3
InChIKeyBBGLZOCXXWAXAD-UHFFFAOYSA-N
MW248.16 g/mol
LogP2.42
Rot. Bonds2

About 1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one

1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one (PubChem CID 106839427) has the molecular formula C10H18BrNO and a molecular weight of 248.16 g/mol. Its IUPAC name is 1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one
PubChem CID106839427
Molecular FormulaC10H18BrNO
Molecular Weight248.16 g/mol
Exact Mass247.06
IUPAC Name1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C(C)Br)CC1
InChIInChI=1S/C10H18BrNO/c1-3-10(13)12-6-4-9(5-7-12)8(2)11/h8-9H,3-7H2,1-2H3
InChIKeyBBGLZOCXXWAXAD-UHFFFAOYSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 52.42
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-[4-(1-bromoethyl)piperidin-1-yl]ethanone
CID 106839275
4-(1-bromoethyl)piperidine-1-carboxylic acid
CID 22936412
1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone
CID 106839467
2-methyl-N-(1-propanoylpiperidin-4-yl)propanamide
CID 60769090
1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one
CID 106839353
1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one
CID 106839235
ethane;1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 145216334
1-(4-iodopiperidin-1-yl)propan-1-one
CID 126745875
ethane;1-(4-methylpiperidin-1-yl)propan-1-one
CID 143648090
1-[4-(3-methylbutyl)piperidin-1-yl]propan-1-one
CID 166753074
2-hydroxy-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 20811818
ethane;2-hydroxy-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 143709835

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one (CID 106839427) is 1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(C(C)Br)CC1.
What is the InChIKey of 1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one?
The InChIKey is BBGLZOCXXWAXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO/c1-3-10(13)12-6-4-9(5-7-12)8(2)11/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one?
1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one has a molecular weight of 248.16 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 106839427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).