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

C13H20BrFN2 — CID 115197606

IUPACN'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine
SMILESCC(C)(CNCCCN)c1cc(Br)ccc1F
InChIInChI=1S/C13H20BrFN2/c1-13(2,9-17-7-3-6-16)11-8-10(14)4-5-12(11)15/h4-5,8,17H,3,6-7,9,16H2,1-2H3
InChIKeyWYWKGIDRIJXSEY-UHFFFAOYSA-N
MW303.22 g/mol
LogP2.80
Rot. Bonds6

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

N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine (PubChem CID 115197606) has the molecular formula C13H20BrFN2 and a molecular weight of 303.22 g/mol. Its IUPAC name is N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine
PubChem CID115197606
Molecular FormulaC13H20BrFN2
Molecular Weight303.22 g/mol
Exact Mass302.08
IUPAC NameN'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine
SMILESCC(C)(CNCCCN)c1cc(Br)ccc1F
InChIInChI=1S/C13H20BrFN2/c1-13(2,9-17-7-3-6-16)11-8-10(14)4-5-12(11)15/h4-5,8,17H,3,6-7,9,16H2,1-2H3
InChIKeyWYWKGIDRIJXSEY-UHFFFAOYSA-N
XLogP2.80
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine
CID 115120210
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
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile
CID 115129813
N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]propane-1,3-diamine
CID 115197588
3-(5-bromo-2-fluorophenyl)-3,3-difluoro-2,2-dimethylpropan-1-amine
CID 116839684
4-bromo-2-(4-bromo-2-methylpentan-2-yl)-1-fluorobenzene
CID 79739124
2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine
CID 115263701
4-(5-bromo-2-fluorophenyl)-N-ethyl-4-methylpentan-2-amine
CID 79739119

Frequently Asked Questions

What is the IUPAC name of N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine?
The IUPAC name of N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine (CID 115197606) is N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine?
The canonical SMILES for N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine is CC(C)(CNCCCN)c1cc(Br)ccc1F.
What is the InChIKey of N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine?
The InChIKey is WYWKGIDRIJXSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2/c1-13(2,9-17-7-3-6-16)11-8-10(14)4-5-12(11)15/h4-5,8,17H,3,6-7,9,16H2,1-2H3.
What are the key properties of N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine?
N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine has a molecular weight of 303.22 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine is sourced from PubChem (CID 115197606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).