3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide

C13H17BrF2N2O2 — CID 120500084

IUPAC3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide
SMILESCC(N)C(C)C(=O)NCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H17BrF2N2O2/c1-7(8(2)17)12(19)18-6-9-5-10(14)3-4-11(9)20-13(15)16/h3-5,7-8,13H,6,17H2,1-2H3,(H,18,19)
InChIKeyPNBSXBLAGSIWGN-UHFFFAOYSA-N
MW351.19 g/mol
LogP2.65
Rot. Bonds6

About 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide

3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide (PubChem CID 120500084) has the molecular formula C13H17BrF2N2O2 and a molecular weight of 351.19 g/mol. Its IUPAC name is 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide
PubChem CID120500084
Molecular FormulaC13H17BrF2N2O2
Molecular Weight351.19 g/mol
Exact Mass350.04
IUPAC Name3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide
SMILESCC(N)C(C)C(=O)NCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H17BrF2N2O2/c1-7(8(2)17)12(19)18-6-9-5-10(14)3-4-11(9)20-13(15)16/h3-5,7-8,13H,6,17H2,1-2H3,(H,18,19)
InChIKeyPNBSXBLAGSIWGN-UHFFFAOYSA-N
XLogP2.65
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119313626
3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride
CID 119766532
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]propanamide
CID 43232569
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 110930479
4-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide
CID 119313649
(2R)-2-amino-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]propanamide
CID 119340956
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
3-amino-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-phenylpropanamide
CID 119813958
3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide
CID 119766513
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine
CID 43221077
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine
CID 43230665
3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-N-propylpropanamide
CID 61060548

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide?
The IUPAC name of 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide (CID 120500084) is 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide?
The canonical SMILES for 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide is CC(N)C(C)C(=O)NCc1cc(Br)ccc1OC(F)F.
What is the InChIKey of 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide?
The InChIKey is PNBSXBLAGSIWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2O2/c1-7(8(2)17)12(19)18-6-9-5-10(14)3-4-11(9)20-13(15)16/h3-5,7-8,13H,6,17H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide?
3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide has a molecular weight of 351.19 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide is sourced from PubChem (CID 120500084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).