2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-N-cyclopropylacetamide

C13H16BrFN2O — CID 54980387

IUPAC2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-N-cyclopropylacetamide
SMILESCN(CC(=O)NC1CC1)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFN2O/c1-17(8-13(18)16-10-3-4-10)7-9-2-5-12(15)11(14)6-9/h2,5-6,10H,3-4,7-8H2,1H3,(H,16,18)
InChIKeyOYKJYPXVSPAVLU-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.30
Rot. Bonds5

About 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-N-cyclopropylacetamide

2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-N-cyclopropylacetamide (PubChem CID 54980387) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-N-cyclopropylacetamide
PubChem CID54980387
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-N-cyclopropylacetamide
SMILESCN(CC(=O)NC1CC1)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFN2O/c1-17(8-13(18)16-10-3-4-10)7-9-2-5-12(15)11(14)6-9/h2,5-6,10H,3-4,7-8H2,1H3,(H,16,18)
InChIKeyOYKJYPXVSPAVLU-UHFFFAOYSA-N
XLogP2.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-N-cyclopropylacetamide
CID 8911502
2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N-cyclopropylacetamide
CID 106268832
methyl 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]acetate
CID 61067990
N-cyclopropyl-2-[[4-(2-hydrazinyl-2-oxoethyl)phenyl]methyl-methylamino]acetamide
CID 105351871
N-cyclopropyl-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide
CID 51076389
2-[(2-amino-4-pyridinyl)methyl-methylamino]-N-cyclopropylacetamide
CID 62464125
N-cyclopropyl-2-[methyl-[(1-methyl-2-oxo-4-pyridinyl)methyl]amino]acetamide
CID 75461461
N-cyclopentyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 27099197
2-[[4-(aminomethyl)phenyl]methyl-methylamino]-N-cyclohexylacetamide
CID 60922338
2-[benzyl(methyl)amino]-N-cyclohexylacetamide
CID 54808837
N-cyclopropyl-2-[[2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-2-oxoethyl]-methylamino]acetamide
CID 8909798
2-[[3-(aminomethyl)phenyl]methyl-methylamino]-N-cyclohexylacetamide
CID 43248801

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-N-cyclopropylacetamide?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-N-cyclopropylacetamide (CID 54980387) is 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-N-cyclopropylacetamide?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-N-cyclopropylacetamide is CN(CC(=O)NC1CC1)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-N-cyclopropylacetamide?
The InChIKey is OYKJYPXVSPAVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-17(8-13(18)16-10-3-4-10)7-9-2-5-12(15)11(14)6-9/h2,5-6,10H,3-4,7-8H2,1H3,(H,16,18).
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-N-cyclopropylacetamide?
2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-N-cyclopropylacetamide has a molecular weight of 315.19 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-N-cyclopropylacetamide is sourced from PubChem (CID 54980387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).