2-[(2-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine

C14H21BrFNO — CID 55111111

IUPAC2-[(2-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine
SMILESCCC(CNCCOC)Cc1ccc(F)cc1Br
InChIInChI=1S/C14H21BrFNO/c1-3-11(10-17-6-7-18-2)8-12-4-5-13(16)9-14(12)15/h4-5,9,11,17H,3,6-8,10H2,1-2H3
InChIKeyDINUKMOFYYCIRG-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.39
Rot. Bonds8

About 2-[(2-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine

2-[(2-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine (PubChem CID 55111111) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine
PubChem CID55111111
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name2-[(2-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine
SMILESCCC(CNCCOC)Cc1ccc(F)cc1Br
InChIInChI=1S/C14H21BrFNO/c1-3-11(10-17-6-7-18-2)8-12-4-5-13(16)9-14(12)15/h4-5,9,11,17H,3,6-8,10H2,1-2H3
InChIKeyDINUKMOFYYCIRG-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine (CID 55111111) is 2-[(2-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine is CCC(CNCCOC)Cc1ccc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is DINUKMOFYYCIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-3-11(10-17-6-7-18-2)8-12-4-5-13(16)9-14(12)15/h4-5,9,11,17H,3,6-8,10H2,1-2H3.
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine?
2-[(2-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 318.23 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 55111111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).