2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine

C13H20BrFN2 — CID 82945400

IUPAC2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCC(CN(C)C)NC(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H20BrFN2/c1-9(8-17(3)4)16-10(2)11-5-6-13(15)12(14)7-11/h5-7,9-10,16H,8H2,1-4H3
InChIKeyNZRKVQFSDBOCSD-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.19
Rot. Bonds5

About 2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine

2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 82945400) has the molecular formula C13H20BrFN2 and a molecular weight of 303.22 g/mol. Its IUPAC name is 2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID82945400
Molecular FormulaC13H20BrFN2
Molecular Weight303.22 g/mol
Exact Mass302.08
IUPAC Name2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCC(CN(C)C)NC(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H20BrFN2/c1-9(8-17(3)4)16-10(2)11-5-6-13(15)12(14)7-11/h5-7,9-10,16H,8H2,1-4H3
InChIKeyNZRKVQFSDBOCSD-UHFFFAOYSA-N
XLogP3.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[1-(3-bromo-4-fluorophenyl)ethylamino]propan-1-ol
CID 103788936
3-[1-(3-bromo-4-fluorophenyl)ethylamino]butan-1-ol
CID 81339647
2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol
CID 65315700
N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-phenylpropan-2-amine
CID 63462421
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 43754836
N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-phenylethanamine
CID 43755957
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine
CID 43769191
3-bromo-N-[1-(dimethylamino)propan-2-yl]-4-fluorobenzamide
CID 107953084
(2R)-2-[1-(3-bromo-4-fluorophenyl)ethylamino]-3-phenylpropan-1-ol
CID 104926128
2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 43792404
2-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylpropanamide
CID 54950521
1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43778749

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine (CID 82945400) is 2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine is CC(CN(C)C)NC(C)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is NZRKVQFSDBOCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2/c1-9(8-17(3)4)16-10(2)11-5-6-13(15)12(14)7-11/h5-7,9-10,16H,8H2,1-4H3.
What are the key properties of 2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 303.22 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 82945400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).