2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide

C13H17BrF2N2O — CID 106263803

IUPAC2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrF2N2O/c1-4-18(3)13(19)8(2)17-7-9-11(15)6-5-10(14)12(9)16/h5-6,8,17H,4,7H2,1-3H3
InChIKeySQQMZNXLRKYRIR-UHFFFAOYSA-N
MW335.19 g/mol
LogP2.68
Rot. Bonds5

About 2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide

2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide (PubChem CID 106263803) has the molecular formula C13H17BrF2N2O and a molecular weight of 335.19 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide
PubChem CID106263803
Molecular FormulaC13H17BrF2N2O
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrF2N2O/c1-4-18(3)13(19)8(2)17-7-9-11(15)6-5-10(14)12(9)16/h5-6,8,17H,4,7H2,1-3H3
InChIKeySQQMZNXLRKYRIR-UHFFFAOYSA-N
XLogP2.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)methylamino]-N-ethyl-N-methylpropanamide
CID 103107208
4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 106263121
N-ethyl-2-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylpropanamide
CID 103108687
2-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dimethylhydrazine
CID 106263667
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine
CID 106272310
N-ethyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 103275902
2-[(5-bromo-2-pyridinyl)methylamino]-N-ethyl-N-methylpropanamide
CID 103108096
N-ethyl-2-[(5-fluoro-2-methylphenyl)methylamino]-N-methylpropanamide
CID 103108692
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine
CID 106263388
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263328
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-phenylethanamine
CID 106263465
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263598

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide (CID 106263803) is 2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide is CCN(C)C(=O)C(C)NCc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide?
The InChIKey is SQQMZNXLRKYRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2O/c1-4-18(3)13(19)8(2)17-7-9-11(15)6-5-10(14)12(9)16/h5-6,8,17H,4,7H2,1-3H3.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide?
2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide has a molecular weight of 335.19 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide is sourced from PubChem (CID 106263803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).