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

C16H26BrFN2 — CID 82963208

IUPAC2-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)NC(C)c1ccc(Br)cc1F
InChIInChI=1S/C16H26BrFN2/c1-11(2)8-14(10-20(4)5)19-12(3)15-7-6-13(17)9-16(15)18/h6-7,9,11-12,14,19H,8,10H2,1-5H3
InChIKeyHJHQNHNHKFDVKN-UHFFFAOYSA-N
MW345.30 g/mol
LogP4.22
Rot. Bonds7

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

2-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine (PubChem CID 82963208) has the molecular formula C16H26BrFN2 and a molecular weight of 345.30 g/mol. Its IUPAC name is 2-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
PubChem CID82963208
Molecular FormulaC16H26BrFN2
Molecular Weight345.30 g/mol
Exact Mass344.13
IUPAC Name2-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)NC(C)c1ccc(Br)cc1F
InChIInChI=1S/C16H26BrFN2/c1-11(2)8-14(10-20(4)5)19-12(3)15-7-6-13(17)9-16(15)18/h6-7,9,11-12,14,19H,8,10H2,1-5H3
InChIKeyHJHQNHNHKFDVKN-UHFFFAOYSA-N
XLogP4.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine with MolForge

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Related Compounds

N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylbutan-1-amine
CID 82961496
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine
CID 113494561
2-N-[1-(5-bromofuran-2-yl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 113437510
(1S)-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 82963738
N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-phenylbutan-2-amine
CID 82963507
2-N-[4-bromo-2-(trifluoromethyl)phenyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 65483418
1-(4-bromo-2-fluorophenyl)-N-(dicyclopropylmethyl)ethanamine
CID 82964118
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(3-bromophenyl)ethanamine
CID 82963517
N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine
CID 82963535
N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 82964773
3-[1-(4-bromo-2-fluorophenyl)ethylamino]-N,N-dimethylpropanamide
CID 82962909
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,2-difluoroethanamine
CID 82964200

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The IUPAC name of 2-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine (CID 82963208) is 2-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine.
What is the SMILES notation for 2-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The canonical SMILES for 2-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine is CC(C)CC(CN(C)C)NC(C)c1ccc(Br)cc1F.
What is the InChIKey of 2-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The InChIKey is HJHQNHNHKFDVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrFN2/c1-11(2)8-14(10-20(4)5)19-12(3)15-7-6-13(17)9-16(15)18/h6-7,9,11-12,14,19H,8,10H2,1-5H3.
What are the key properties of 2-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
2-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine has a molecular weight of 345.30 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine is sourced from PubChem (CID 82963208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).