N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine

C13H20BrFN2 — CID 113410278

IUPACN-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)NCCCNCc1cccc(F)c1Br
InChIInChI=1S/C13H20BrFN2/c1-10(2)17-8-4-7-16-9-11-5-3-6-12(15)13(11)14/h3,5-6,10,16-17H,4,7-9H2,1-2H3
InChIKeyBUSLFWWDGDVPCC-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.07
Rot. Bonds7

About N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine

N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 113410278) has the molecular formula C13H20BrFN2 and a molecular weight of 303.22 g/mol. Its IUPAC name is N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
PubChem CID113410278
Molecular FormulaC13H20BrFN2
Molecular Weight303.22 g/mol
Exact Mass302.08
IUPAC NameN-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)NCCCNCc1cccc(F)c1Br
InChIInChI=1S/C13H20BrFN2/c1-10(2)17-8-4-7-16-9-11-5-3-6-12(15)13(11)14/h3,5-6,10,16-17H,4,7-9H2,1-2H3
InChIKeyBUSLFWWDGDVPCC-UHFFFAOYSA-N
XLogP3.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.07
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

6-[(2-bromo-3-fluorophenyl)methylamino]hexan-1-ol
CID 114009115
N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113327289
N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 113405507
N-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104828121
N-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine
CID 107155929
N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 114127458
N-[(2-bromo-3-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 114133555
N-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine
CID 114153936
N-benzyl-N'-propan-2-ylpropane-1,3-diamine
CID 61150632
N-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107601145
N'-[(2,3-difluorophenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410212
N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 114135964

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine (CID 113410278) is N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine is CC(C)NCCCNCc1cccc(F)c1Br.
What is the InChIKey of N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is BUSLFWWDGDVPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2/c1-10(2)17-8-4-7-16-9-11-5-3-6-12(15)13(11)14/h3,5-6,10,16-17H,4,7-9H2,1-2H3.
What are the key properties of N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine?
N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 303.22 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 113410278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).