1-[4-(bromomethyl)piperidin-1-yl]butan-2-one

C10H18BrNO — CID 91239007

IUPAC1-[4-(bromomethyl)piperidin-1-yl]butan-2-one
SMILESCCC(=O)CN1CCC(CBr)CC1
InChIInChI=1S/C10H18BrNO/c1-2-10(13)8-12-5-3-9(7-11)4-6-12/h9H,2-8H2,1H3
InChIKeyKDEFVUVVOFBFRK-UHFFFAOYSA-N
MW248.16 g/mol
LogP2.07
Rot. Bonds4

About 1-[4-(bromomethyl)piperidin-1-yl]butan-2-one

1-[4-(bromomethyl)piperidin-1-yl]butan-2-one (PubChem CID 91239007) has the molecular formula C10H18BrNO and a molecular weight of 248.16 g/mol. Its IUPAC name is 1-[4-(bromomethyl)piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name1-[4-(bromomethyl)piperidin-1-yl]butan-2-one
PubChem CID91239007
Molecular FormulaC10H18BrNO
Molecular Weight248.16 g/mol
Exact Mass247.06
IUPAC Name1-[4-(bromomethyl)piperidin-1-yl]butan-2-one
SMILESCCC(=O)CN1CCC(CBr)CC1
InChIInChI=1S/C10H18BrNO/c1-2-10(13)8-12-5-3-9(7-11)4-6-12/h9H,2-8H2,1H3
InChIKeyKDEFVUVVOFBFRK-UHFFFAOYSA-N
XLogP2.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 52.07
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

1-[4-[[(3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;ethane
CID 176576859
1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-2-one
CID 176575948
1-[4-[[1-methyl-1-(2-oxobutyl)piperidin-1-ium-4-yl]methyl]piperidin-1-yl]butan-2-one
CID 159328548
1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-1-yl]butan-2-one
CID 178000182
1-cyclopropyl-2-(4-ethylpiperidin-1-yl)ethanone
CID 63913438
benzene;4-(bromomethyl)-1-ethylpiperidine;formic acid
CID 177362556
1-piperazin-1-ylbutan-2-one;hydrochloride
CID 69258100
1-(3-methylpiperidin-1-yl)butan-2-one
CID 62039923
3,3-dimethyl-1-(4-propylpiperidin-1-yl)butan-2-one
CID 62205767
2-(4-ethylpiperidin-1-yl)acetamide
CID 23381133
1-[4-[(2,2-dimethyl-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]butan-2-one
CID 176581054
ethane;1-[4-[(4-ethylpiperidin-1-yl)methyl]piperidin-1-yl]propan-2-one
CID 178000200

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)piperidin-1-yl]butan-2-one?
The IUPAC name of 1-[4-(bromomethyl)piperidin-1-yl]butan-2-one (CID 91239007) is 1-[4-(bromomethyl)piperidin-1-yl]butan-2-one.
What is the SMILES notation for 1-[4-(bromomethyl)piperidin-1-yl]butan-2-one?
The canonical SMILES for 1-[4-(bromomethyl)piperidin-1-yl]butan-2-one is CCC(=O)CN1CCC(CBr)CC1.
What is the InChIKey of 1-[4-(bromomethyl)piperidin-1-yl]butan-2-one?
The InChIKey is KDEFVUVVOFBFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO/c1-2-10(13)8-12-5-3-9(7-11)4-6-12/h9H,2-8H2,1H3.
What are the key properties of 1-[4-(bromomethyl)piperidin-1-yl]butan-2-one?
1-[4-(bromomethyl)piperidin-1-yl]butan-2-one has a molecular weight of 248.16 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)piperidin-1-yl]butan-2-one is sourced from PubChem (CID 91239007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).