3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride

C12H16BrClF2N2O2 — CID 119766532

IUPAC3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NCc1cc(Br)ccc1OC(F)F.Cl
InChIInChI=1S/C12H15BrF2N2O2.ClH/c1-7(16)4-11(18)17-6-8-5-9(13)2-3-10(8)19-12(14)15;/h2-3,5,7,12H,4,6,16H2,1H3,(H,17,18);1H
InChIKeyZIEKGOCLSZRIOU-UHFFFAOYSA-N
MW373.63 g/mol
LogP2.83
Rot. Bonds6

About 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride

3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride (PubChem CID 119766532) has the molecular formula C12H16BrClF2N2O2 and a molecular weight of 373.63 g/mol. Its IUPAC name is 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride
PubChem CID119766532
Molecular FormulaC12H16BrClF2N2O2
Molecular Weight373.63 g/mol
Exact Mass372.01
IUPAC Name3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NCc1cc(Br)ccc1OC(F)F.Cl
InChIInChI=1S/C12H15BrF2N2O2.ClH/c1-7(16)4-11(18)17-6-8-5-9(13)2-3-10(8)19-12(14)15;/h2-3,5,7,12H,4,6,16H2,1H3,(H,17,18);1H
InChIKeyZIEKGOCLSZRIOU-UHFFFAOYSA-N
XLogP2.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.63
LogP ≤ 52.83
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]-2-methylbutanamide
CID 120500084
4-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide
CID 119313649
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]propanamide
CID 43232569
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 110930479
3-amino-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]butanamide
CID 119715981
3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide
CID 120873823
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-N-propylpropanamide
CID 61060548
3-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119745625
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine
CID 43221077
4-amino-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-methoxybutanamide;hydrochloride
CID 120594092

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride (CID 119766532) is 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride is CC(N)CC(=O)NCc1cc(Br)ccc1OC(F)F.Cl.
What is the InChIKey of 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride?
The InChIKey is ZIEKGOCLSZRIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2O2.ClH/c1-7(16)4-11(18)17-6-8-5-9(13)2-3-10(8)19-12(14)15;/h2-3,5,7,12H,4,6,16H2,1H3,(H,17,18);1H.
What are the key properties of 3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride?
3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride has a molecular weight of 373.63 g/mol, XLogP of 2.83, 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]butanamide;hydrochloride is sourced from PubChem (CID 119766532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).