N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine

C13H20BrFN2O — CID 107951104

IUPACN'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
SMILESCOCCNCCCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H20BrFN2O/c1-18-8-7-16-5-2-6-17-10-11-3-4-13(15)12(14)9-11/h3-4,9,16-17H,2,5-8,10H2,1H3
InChIKeyXPSPKKYGYHHBSH-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.30
Rot. Bonds9

About N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine

N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine (PubChem CID 107951104) has the molecular formula C13H20BrFN2O and a molecular weight of 319.22 g/mol. Its IUPAC name is N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
PubChem CID107951104
Molecular FormulaC13H20BrFN2O
Molecular Weight319.22 g/mol
Exact Mass318.07
IUPAC NameN'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
SMILESCOCCNCCCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H20BrFN2O/c1-18-8-7-16-5-2-6-17-10-11-3-4-13(15)12(14)9-11/h3-4,9,16-17H,2,5-8,10H2,1H3
InChIKeyXPSPKKYGYHHBSH-UHFFFAOYSA-N
XLogP2.30
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
CID 66405427
5-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79597915
4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol
CID 103876406
N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28681813
N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107998990
N-[(3-bromo-4-fluorophenyl)methyl]-3-phenoxypropan-1-amine
CID 60691659
5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 107320319
N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine
CID 106844249
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905810
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine
CID 107319773
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine?
The IUPAC name of N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine (CID 107951104) is N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine.
What is the SMILES notation for N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine?
The canonical SMILES for N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine is COCCNCCCNCc1ccc(F)c(Br)c1.
What is the InChIKey of N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine?
The InChIKey is XPSPKKYGYHHBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2O/c1-18-8-7-16-5-2-6-17-10-11-3-4-13(15)12(14)9-11/h3-4,9,16-17H,2,5-8,10H2,1H3.
What are the key properties of N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine?
N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine has a molecular weight of 319.22 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine is sourced from PubChem (CID 107951104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).