1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine

C16H26BrFN2 — CID 81436639

IUPAC1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine
SMILESCCC(CC)CN(CC)C(CN)c1ccc(Br)c(F)c1
InChIInChI=1S/C16H26BrFN2/c1-4-12(5-2)11-20(6-3)16(10-19)13-7-8-14(17)15(18)9-13/h7-9,12,16H,4-6,10-11,19H2,1-3H3
InChIKeyURGSPGZMGQRWLO-UHFFFAOYSA-N
MW345.30 g/mol
LogP4.35
Rot. Bonds8

About 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine

1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine (PubChem CID 81436639) has the molecular formula C16H26BrFN2 and a molecular weight of 345.30 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine
PubChem CID81436639
Molecular FormulaC16H26BrFN2
Molecular Weight345.30 g/mol
Exact Mass344.13
IUPAC Name1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine
SMILESCCC(CC)CN(CC)C(CN)c1ccc(Br)c(F)c1
InChIInChI=1S/C16H26BrFN2/c1-4-12(5-2)11-20(6-3)16(10-19)13-7-8-14(17)15(18)9-13/h7-9,12,16H,4-6,10-11,19H2,1-3H3
InChIKeyURGSPGZMGQRWLO-UHFFFAOYSA-N
XLogP4.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-N-(2-ethylbutyl)-1-(4-fluoro-3-methylphenyl)ethane-1,2-diamine
CID 62121838
1-(5-bromo-2-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine
CID 63472138
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
CID 81436418
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 81436521
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine
CID 81432197
N-ethyl-N-(2-ethylbutyl)-1-(4-methoxyphenyl)ethane-1,2-diamine
CID 61437202
1-(4-ethoxyphenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine
CID 61437255
1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine
CID 81145758
1-[4-(difluoromethyl)phenyl]-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 115524233
1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene
CID 153332149
1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine
CID 81436423
1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 63983958

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine (CID 81436639) is 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine is CCC(CC)CN(CC)C(CN)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine?
The InChIKey is URGSPGZMGQRWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrFN2/c1-4-12(5-2)11-20(6-3)16(10-19)13-7-8-14(17)15(18)9-13/h7-9,12,16H,4-6,10-11,19H2,1-3H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine?
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine has a molecular weight of 345.30 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 81436639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).