N-[(4-bromo-2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine

C14H21BrFN3 — CID 51889410

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2ccc(Br)cc2F)CC1
InChIInChI=1S/C14H21BrFN3/c1-18-6-8-19(9-7-18)5-4-17-11-12-2-3-13(15)10-14(12)16/h2-3,10,17H,4-9,11H2,1H3
InChIKeyDZGUYEIVOXGSID-UHFFFAOYSA-N
MW330.25 g/mol
LogP1.93
Rot. Bonds5

About N-[(4-bromo-2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine

N-[(4-bromo-2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 51889410) has the molecular formula C14H21BrFN3 and a molecular weight of 330.25 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID51889410
Molecular FormulaC14H21BrFN3
Molecular Weight330.25 g/mol
Exact Mass329.09
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2ccc(Br)cc2F)CC1
InChIInChI=1S/C14H21BrFN3/c1-18-6-8-19(9-7-18)5-4-17-11-12-2-3-13(15)10-14(12)16/h2-3,10,17H,4-9,11H2,1H3
InChIKeyDZGUYEIVOXGSID-UHFFFAOYSA-N
XLogP1.93
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(4-bromo-2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 51889410) is N-[(4-bromo-2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine is CN1CCN(CCNCc2ccc(Br)cc2F)CC1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is DZGUYEIVOXGSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN3/c1-18-6-8-19(9-7-18)5-4-17-11-12-2-3-13(15)10-14(12)16/h2-3,10,17H,4-9,11H2,1H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[(4-bromo-2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 330.25 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 51889410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).