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

C13H18BrFN2O — CID 103722519

IUPAC3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFN2O/c1-9(13(18)16-2)7-17(3)8-10-4-5-11(14)6-12(10)15/h4-6,9H,7-8H2,1-3H3,(H,16,18)
InChIKeyGUAVUCSUFMBYGT-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.40
Rot. Bonds5

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

3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide (PubChem CID 103722519) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide
PubChem CID103722519
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFN2O/c1-9(13(18)16-2)7-17(3)8-10-4-5-11(14)6-12(10)15/h4-6,9H,7-8H2,1-3H3,(H,16,18)
InChIKeyGUAVUCSUFMBYGT-UHFFFAOYSA-N
XLogP2.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106914748
3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103887345
3-[(4-cyano-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103722515
3-[(3,5-difluoro-4-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103887363
methyl 2-[(4-bromo-2-fluorophenyl)methyl-methylamino]acetate
CID 60670448
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
4-bromo-2,6-difluoro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 103747220
3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106914812
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloro-N-methylethanamine
CID 63386609
2-(4-bromo-2-fluorophenyl)-N-methylacetamide
CID 71270704
(2S)-3-[(5-bromo-3-fluoro-2-pyridinyl)-methylamino]-N,2-dimethylpropanamide
CID 124678709
2-[4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]methyl]phenyl]acetic acid
CID 106916306

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide (CID 103722519) is 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)Cc1ccc(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The InChIKey is GUAVUCSUFMBYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-9(13(18)16-2)7-17(3)8-10-4-5-11(14)6-12(10)15/h4-6,9H,7-8H2,1-3H3,(H,16,18).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide?
3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide has a molecular weight of 317.20 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 103722519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).