3-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-ynamide

C9H12BrNO2 — CID 130625345

IUPAC3-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-ynamide
SMILESCN(CC1CC(O)C1)C(=O)C#CBr
InChIInChI=1S/C9H12BrNO2/c1-11(9(13)2-3-10)6-7-4-8(12)5-7/h7-8,12H,4-6H2,1H3
InChIKeySAMLUFDFIWJWTR-UHFFFAOYSA-N
MW246.10 g/mol
LogP0.57
Rot. Bonds2

About 3-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-ynamide

3-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-ynamide (PubChem CID 130625345) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 3-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-ynamide
PubChem CID130625345
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name3-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-ynamide
SMILESCN(CC1CC(O)C1)C(=O)C#CBr
InChIInChI=1S/C9H12BrNO2/c1-11(9(13)2-3-10)6-7-4-8(12)5-7/h7-8,12H,4-6H2,1H3
InChIKeySAMLUFDFIWJWTR-UHFFFAOYSA-N
XLogP0.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]prop-2-ynamide
CID 130774825
2-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N,2-dimethylpropanamide
CID 103430165
2-cyclobutyl-N-[(3-hydroxycyclobutyl)methyl]-N-methylacetamide
CID 102737604
2-amino-N-[(3-hydroxycyclobutyl)methyl]-N,2-dimethylbutanamide
CID 79811820
N-[(3-hydroxycyclobutyl)methyl]-N-methylpyridazine-4-carboxamide
CID 104671170
2-(aminomethyl)-N-[(3-hydroxycyclobutyl)methyl]-N,2-dimethylbutanamide
CID 114290798
1-(aminomethyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 80598806
N-[(3-hydroxycyclobutyl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide
CID 79384629
N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-thiomorpholin-3-ylacetamide
CID 66419942
N-[(3-hydroxycyclobutyl)methyl]-N-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66469006
N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide
CID 107031679
2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide
CID 102808059

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-ynamide?
The IUPAC name of 3-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-ynamide (CID 130625345) is 3-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-ynamide.
What is the SMILES notation for 3-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-ynamide?
The canonical SMILES for 3-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-ynamide is CN(CC1CC(O)C1)C(=O)C#CBr.
What is the InChIKey of 3-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-ynamide?
The InChIKey is SAMLUFDFIWJWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-11(9(13)2-3-10)6-7-4-8(12)5-7/h7-8,12H,4-6H2,1H3.
What are the key properties of 3-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-ynamide?
3-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-ynamide has a molecular weight of 246.10 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-ynamide is sourced from PubChem (CID 130625345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).