3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine

C13H21BrFN3 — CID 115120210

IUPAC3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine
SMILESCC(C)(CNCC(N)CN)c1cc(Br)ccc1F
InChIInChI=1S/C13H21BrFN3/c1-13(2,8-18-7-10(17)6-16)11-5-9(14)3-4-12(11)15/h3-5,10,18H,6-8,16-17H2,1-2H3
InChIKeyXIHYOOVLYZPZDE-UHFFFAOYSA-N
MW318.23 g/mol
LogP1.74
Rot. Bonds6

About 3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine

3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine (PubChem CID 115120210) has the molecular formula C13H21BrFN3 and a molecular weight of 318.23 g/mol. Its IUPAC name is 3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine
PubChem CID115120210
Molecular FormulaC13H21BrFN3
Molecular Weight318.23 g/mol
Exact Mass317.09
IUPAC Name3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine
SMILESCC(C)(CNCC(N)CN)c1cc(Br)ccc1F
InChIInChI=1S/C13H21BrFN3/c1-13(2,8-18-7-10(17)6-16)11-5-9(14)3-4-12(11)15/h3-5,10,18H,6-8,16-17H2,1-2H3
InChIKeyXIHYOOVLYZPZDE-UHFFFAOYSA-N
XLogP1.74
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine
CID 115197606
N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]-2-methylbutane-1,4-diamine
CID 115203524
2-(5-bromo-2-fluorophenyl)-N-(bromomethyl)-2-methylpropan-1-amine
CID 115262615
3-N-[2-(4-bromophenyl)-2-methylpropyl]propane-1,2,3-triamine
CID 115120181
1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropan-2-ol
CID 115137230
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde
CID 115223587
1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one
CID 115235320
3-N-[2-methyl-2-(2,3,4-trimethylphenyl)propyl]propane-1,2,3-triamine
CID 115120224
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile
CID 115129813
2-amino-3-[[2-(2-fluorophenyl)-2-methylpropyl]amino]propan-1-ol
CID 115121053
4-bromo-2-(4-bromo-2-methylpentan-2-yl)-1-fluorobenzene
CID 79739124
4-(5-bromo-2-fluorophenyl)-N-ethyl-4-methylpentan-2-amine
CID 79739119

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine?
The IUPAC name of 3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine (CID 115120210) is 3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine.
What is the SMILES notation for 3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine?
The canonical SMILES for 3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine is CC(C)(CNCC(N)CN)c1cc(Br)ccc1F.
What is the InChIKey of 3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine?
The InChIKey is XIHYOOVLYZPZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrFN3/c1-13(2,8-18-7-10(17)6-16)11-5-9(14)3-4-12(11)15/h3-5,10,18H,6-8,16-17H2,1-2H3.
What are the key properties of 3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine?
3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine has a molecular weight of 318.23 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine is sourced from PubChem (CID 115120210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).