N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide

C13H18BrFN2O — CID 103608711

IUPACN-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNCc1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN2O/c1-9(2)13(18)17-6-5-16-8-10-3-4-11(15)7-12(10)14/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyHEKXMVKUWXZDSA-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.45
Rot. Bonds6

About N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide

N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide (PubChem CID 103608711) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
PubChem CID103608711
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC NameN-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNCc1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN2O/c1-9(2)13(18)17-6-5-16-8-10-3-4-11(15)7-12(10)14/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyHEKXMVKUWXZDSA-UHFFFAOYSA-N
XLogP2.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 60666175
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CID 119297944
3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43466684
2-[(2-bromo-4-fluorophenyl)methylamino]ethanol
CID 43416404
N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 81002137
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CID 64568536
2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073113
N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115732113
N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 28569077
2-[(2-bromo-4-fluorophenyl)methylamino]propanamide
CID 43430625
6-[(2-bromo-4-fluorophenyl)methylamino]hexan-1-ol
CID 103924150
N-[2-[(2,4-difluorophenyl)methylamino]ethyl]acetamide
CID 28684424

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide (CID 103608711) is N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCNCc1ccc(F)cc1Br.
What is the InChIKey of N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide?
The InChIKey is HEKXMVKUWXZDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-9(2)13(18)17-6-5-16-8-10-3-4-11(15)7-12(10)14/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide?
N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide has a molecular weight of 317.20 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 103608711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).