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

C17H20BrFN2 — CID 107367498

IUPACN'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine
SMILESNCCCN(Cc1ccccc1)Cc1ccc(F)cc1Br
InChIInChI=1S/C17H20BrFN2/c18-17-11-16(19)8-7-15(17)13-21(10-4-9-20)12-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13,20H2
InChIKeyWGGKYPOJKWSEGG-UHFFFAOYSA-N
MW351.26 g/mol
LogP3.94
Rot. Bonds7

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

N'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine (PubChem CID 107367498) has the molecular formula C17H20BrFN2 and a molecular weight of 351.26 g/mol. Its IUPAC name is N'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine
PubChem CID107367498
Molecular FormulaC17H20BrFN2
Molecular Weight351.26 g/mol
Exact Mass350.08
IUPAC NameN'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine
SMILESNCCCN(Cc1ccccc1)Cc1ccc(F)cc1Br
InChIInChI=1S/C17H20BrFN2/c18-17-11-16(19)8-7-15(17)13-21(10-4-9-20)12-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13,20H2
InChIKeyWGGKYPOJKWSEGG-UHFFFAOYSA-N
XLogP3.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-benzyl-N'-[(2-bromo-5-fluorophenyl)methyl]propane-1,3-diamine
CID 107366867
N'-benzyl-N'-[(5-bromo-2-fluorophenyl)methyl]propane-1,3-diamine
CID 107365337
N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine
CID 99174052
N'-benzyl-N'-[(2,4-difluorophenyl)methyl]ethane-1,2-diamine
CID 62197006
N'-benzyl-N'-(3-fluoropropyl)propane-1,3-diamine
CID 107367851
N-[(2,5-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 23965353
N'-benzyl-N'-[(2,6-difluorophenyl)methyl]propane-1,3-diamine
CID 107365236
2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile
CID 106511586
N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 63389209
N-benzyl-2-bromo-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 114349155
N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 80679116
4-[[benzyl(propyl)amino]methyl]-3-bromoaniline
CID 60792626

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine (CID 107367498) is N'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine is NCCCN(Cc1ccccc1)Cc1ccc(F)cc1Br.
What is the InChIKey of N'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine?
The InChIKey is WGGKYPOJKWSEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2/c18-17-11-16(19)8-7-15(17)13-21(10-4-9-20)12-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13,20H2.
What are the key properties of N'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine?
N'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine has a molecular weight of 351.26 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 107367498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).