3-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]prop-2-ynamide

C11H17BrN2O — CID 130774825

IUPAC3-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]prop-2-ynamide
SMILESCN1CCC(CN(C)C(=O)C#CBr)CC1
InChIInChI=1S/C11H17BrN2O/c1-13-7-4-10(5-8-13)9-14(2)11(15)3-6-12/h10H,4-5,7-9H2,1-2H3
InChIKeyYLMRUBUBAYYKAB-UHFFFAOYSA-N
MW273.17 g/mol
LogP1.14
Rot. Bonds2

About 3-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]prop-2-ynamide

3-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]prop-2-ynamide (PubChem CID 130774825) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 3-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]prop-2-ynamide
PubChem CID130774825
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name3-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]prop-2-ynamide
SMILESCN1CCC(CN(C)C(=O)C#CBr)CC1
InChIInChI=1S/C11H17BrN2O/c1-13-7-4-10(5-8-13)9-14(2)11(15)3-6-12/h10H,4-5,7-9H2,1-2H3
InChIKeyYLMRUBUBAYYKAB-UHFFFAOYSA-N
XLogP1.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]prop-2-ynamide?
The IUPAC name of 3-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]prop-2-ynamide (CID 130774825) is 3-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]prop-2-ynamide?
The canonical SMILES for 3-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]prop-2-ynamide is CN1CCC(CN(C)C(=O)C#CBr)CC1.
What is the InChIKey of 3-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]prop-2-ynamide?
The InChIKey is YLMRUBUBAYYKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-13-7-4-10(5-8-13)9-14(2)11(15)3-6-12/h10H,4-5,7-9H2,1-2H3.
What are the key properties of 3-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]prop-2-ynamide?
3-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]prop-2-ynamide has a molecular weight of 273.17 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]prop-2-ynamide is sourced from PubChem (CID 130774825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).