1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine

C12H18BrFN2 — CID 115136189

IUPAC1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine
SMILESCC(C)(N)CNCCc1cc(Br)ccc1F
InChIInChI=1S/C12H18BrFN2/c1-12(2,15)8-16-6-5-9-7-10(13)3-4-11(9)14/h3-4,7,16H,5-6,8,15H2,1-2H3
InChIKeyOSUIGUXAFVVNLB-UHFFFAOYSA-N
MW289.19 g/mol
LogP2.46
Rot. Bonds5

About 1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine

1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine (PubChem CID 115136189) has the molecular formula C12H18BrFN2 and a molecular weight of 289.19 g/mol. Its IUPAC name is 1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine
PubChem CID115136189
Molecular FormulaC12H18BrFN2
Molecular Weight289.19 g/mol
Exact Mass288.06
IUPAC Name1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine
SMILESCC(C)(N)CNCCc1cc(Br)ccc1F
InChIInChI=1S/C12H18BrFN2/c1-12(2,15)8-16-6-5-9-7-10(13)3-4-11(9)14/h3-4,7,16H,5-6,8,15H2,1-2H3
InChIKeyOSUIGUXAFVVNLB-UHFFFAOYSA-N
XLogP2.46
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 52.46
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)ethyl]ethane-1,2-diamine
CID 115195477
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 115196046
2-[2-(5-bromo-2-fluorophenyl)ethylamino]acetamide
CID 20823780
1-(5-bromo-2-fluorophenyl)-2-methylpropan-2-amine
CID 62622009
2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile
CID 115129621
3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine
CID 115214310
N-[2-(5-bromo-2-fluorophenyl)ethyl]propan-2-amine
CID 62548311
1-[(5-bromo-2-fluorophenyl)methylsulfinyl]-2-methylpropan-2-amine
CID 81188666
ethyl N-[2-(5-bromo-2-fluorophenyl)ethyl]carbamate
CID 110792453
1-N-(4-bromo-2-fluorophenyl)-2-methylpropane-1,2-diamine
CID 130588833
1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol
CID 96662686
1-(5-bromo-2-fluorophenyl)-2-methylpentan-2-amine
CID 65020142

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine?
The IUPAC name of 1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine (CID 115136189) is 1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine is CC(C)(N)CNCCc1cc(Br)ccc1F.
What is the InChIKey of 1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine?
The InChIKey is OSUIGUXAFVVNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFN2/c1-12(2,15)8-16-6-5-9-7-10(13)3-4-11(9)14/h3-4,7,16H,5-6,8,15H2,1-2H3.
What are the key properties of 1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine?
1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine has a molecular weight of 289.19 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine is sourced from PubChem (CID 115136189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).