4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide

C15H19BrF2N2O3 — CID 120930060

IUPAC4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCc2cc(Br)ccc2OC(F)F)CCOCC1
InChIInChI=1S/C15H19BrF2N2O3/c16-11-1-2-12(23-14(17)18)10(7-11)8-20-13(21)15(9-19)3-5-22-6-4-15/h1-2,7,14H,3-6,8-9,19H2,(H,20,21)
InChIKeyGLXKRYPIHUVWOB-UHFFFAOYSA-N
MW393.23 g/mol
LogP2.42
Rot. Bonds6

About 4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide

4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide (PubChem CID 120930060) has the molecular formula C15H19BrF2N2O3 and a molecular weight of 393.23 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide
PubChem CID120930060
Molecular FormulaC15H19BrF2N2O3
Molecular Weight393.23 g/mol
Exact Mass392.05
IUPAC Name4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCc2cc(Br)ccc2OC(F)F)CCOCC1
InChIInChI=1S/C15H19BrF2N2O3/c16-11-1-2-12(23-14(17)18)10(7-11)8-20-13(21)15(9-19)3-5-22-6-4-15/h1-2,7,14H,3-6,8-9,19H2,(H,20,21)
InChIKeyGLXKRYPIHUVWOB-UHFFFAOYSA-N
XLogP2.42
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 78928486
4-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide
CID 119313649
4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120936762
4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide
CID 120926389
4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride
CID 120930282
4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120930166
(2S)-2-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119313626
4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide
CID 120927015
3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylbutanamide
CID 120500084
3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride
CID 119766532
4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide
CID 64679884
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide (CID 120930060) is 4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide is NCC1(C(=O)NCc2cc(Br)ccc2OC(F)F)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide?
The InChIKey is GLXKRYPIHUVWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2N2O3/c16-11-1-2-12(23-14(17)18)10(7-11)8-20-13(21)15(9-19)3-5-22-6-4-15/h1-2,7,14H,3-6,8-9,19H2,(H,20,21).
What are the key properties of 4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide has a molecular weight of 393.23 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 120930060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).