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

C15H23BrFNO — CID 55111487

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine
SMILESCCCC(CNCCOC)Cc1ccc(Br)cc1F
InChIInChI=1S/C15H23BrFNO/c1-3-4-12(11-18-7-8-19-2)9-13-5-6-14(16)10-15(13)17/h5-6,10,12,18H,3-4,7-9,11H2,1-2H3
InChIKeyCJKCAQZFKLIMEF-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.78
Rot. Bonds9

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

2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine (PubChem CID 55111487) has the molecular formula C15H23BrFNO and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine
PubChem CID55111487
Molecular FormulaC15H23BrFNO
Molecular Weight332.26 g/mol
Exact Mass331.09
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine
SMILESCCCC(CNCCOC)Cc1ccc(Br)cc1F
InChIInChI=1S/C15H23BrFNO/c1-3-4-12(11-18-7-8-19-2)9-13-5-6-14(16)10-15(13)17/h5-6,10,12,18H,3-4,7-9,11H2,1-2H3
InChIKeyCJKCAQZFKLIMEF-UHFFFAOYSA-N
XLogP3.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.78
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-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine (CID 55111487) is 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine is CCCC(CNCCOC)Cc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine?
The InChIKey is CJKCAQZFKLIMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFNO/c1-3-4-12(11-18-7-8-19-2)9-13-5-6-14(16)10-15(13)17/h5-6,10,12,18H,3-4,7-9,11H2,1-2H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine?
2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine has a molecular weight of 332.26 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine is sourced from PubChem (CID 55111487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).