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

C12H18BrFN2 — CID 43754836

IUPACN-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
SMILESCC(NCCN(C)C)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H18BrFN2/c1-9(15-6-7-16(2)3)10-4-5-12(14)11(13)8-10/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyTYNTUJCVIUQESI-UHFFFAOYSA-N
MW289.19 g/mol
LogP2.80
Rot. Bonds5

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

N-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 43754836) has the molecular formula C12H18BrFN2 and a molecular weight of 289.19 g/mol. Its IUPAC name is N-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID43754836
Molecular FormulaC12H18BrFN2
Molecular Weight289.19 g/mol
Exact Mass288.06
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
SMILESCC(NCCN(C)C)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H18BrFN2/c1-9(15-6-7-16(2)3)10-4-5-12(14)11(13)8-10/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyTYNTUJCVIUQESI-UHFFFAOYSA-N
XLogP2.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(4-bromophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 30111376
2-N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82945400
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721432
1-(3-bromo-4-fluorophenyl)-N-(2-thiophen-3-ylethyl)ethanamine
CID 54952781
N-[(1R)-1-(3-chlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 30071409
1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine
CID 103902896
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine
CID 82994195
N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 82994703
3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol
CID 103778624
1-(3-bromo-4-fluorophenyl)-N-(cyclohexylmethyl)ethanamine
CID 43775644
N',N'-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]ethane-1,2-diamine
CID 81361227
ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate
CID 64579497

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine (CID 43754836) is N-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine is CC(NCCN(C)C)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is TYNTUJCVIUQESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFN2/c1-9(15-6-7-16(2)3)10-4-5-12(14)11(13)8-10/h4-5,8-9,15H,6-7H2,1-3H3.
What are the key properties of N-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine?
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 289.19 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 43754836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).