N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine

C14H22BrFN2 — CID 115202214

IUPACN'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine
SMILESCNCCCCN(C)CCc1cc(Br)ccc1F
InChIInChI=1S/C14H22BrFN2/c1-17-8-3-4-9-18(2)10-7-12-11-13(15)5-6-14(12)16/h5-6,11,17H,3-4,7-10H2,1-2H3
InChIKeyDSCDNYGMNYVFJY-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.06
Rot. Bonds8

About N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine

N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine (PubChem CID 115202214) has the molecular formula C14H22BrFN2 and a molecular weight of 317.25 g/mol. Its IUPAC name is N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine
PubChem CID115202214
Molecular FormulaC14H22BrFN2
Molecular Weight317.25 g/mol
Exact Mass316.10
IUPAC NameN'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine
SMILESCNCCCCN(C)CCc1cc(Br)ccc1F
InChIInChI=1S/C14H22BrFN2/c1-17-8-3-4-9-18(2)10-7-12-11-13(15)5-6-14(12)16/h5-6,11,17H,3-4,7-10H2,1-2H3
InChIKeyDSCDNYGMNYVFJY-UHFFFAOYSA-N
XLogP3.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5-bromo-2-fluorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374438
2-(5-bromo-2-fluorophenyl)-N-ethyl-N-methylethanamine
CID 115259643
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 115005644
N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-ethyl-N,N'-dimethylpropane-1,3-diamine
CID 115255197
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 115196046
2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde
CID 115223440
2-N-[2-(5-bromo-2-fluorophenyl)ethyl]-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115133025
N'-[2-(2,5-dimethylphenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine
CID 115202182
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 115155762
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol
CID 115135545
3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine
CID 115135034
N-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylacetamide
CID 115191354

Frequently Asked Questions

What is the IUPAC name of N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine?
The IUPAC name of N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine (CID 115202214) is N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine is CNCCCCN(C)CCc1cc(Br)ccc1F.
What is the InChIKey of N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine?
The InChIKey is DSCDNYGMNYVFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2/c1-17-8-3-4-9-18(2)10-7-12-11-13(15)5-6-14(12)16/h5-6,11,17H,3-4,7-10H2,1-2H3.
What are the key properties of N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine?
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine has a molecular weight of 317.25 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 115202214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).