3-[(3-bromo-4-fluorophenyl)methoxymethyl]pentan-3-amine

C13H19BrFNO — CID 64572927

IUPAC3-[(3-bromo-4-fluorophenyl)methoxymethyl]pentan-3-amine
SMILESCCC(N)(CC)COCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H19BrFNO/c1-3-13(16,4-2)9-17-8-10-5-6-12(15)11(14)7-10/h5-7H,3-4,8-9,16H2,1-2H3
InChIKeyVSDJGFNJJQLYNP-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.62
Rot. Bonds6

About 3-[(3-bromo-4-fluorophenyl)methoxymethyl]pentan-3-amine

3-[(3-bromo-4-fluorophenyl)methoxymethyl]pentan-3-amine (PubChem CID 64572927) has the molecular formula C13H19BrFNO and a molecular weight of 304.20 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)methoxymethyl]pentan-3-amine.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)methoxymethyl]pentan-3-amine
PubChem CID64572927
Molecular FormulaC13H19BrFNO
Molecular Weight304.20 g/mol
Exact Mass303.06
IUPAC Name3-[(3-bromo-4-fluorophenyl)methoxymethyl]pentan-3-amine
SMILESCCC(N)(CC)COCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H19BrFNO/c1-3-13(16,4-2)9-17-8-10-5-6-12(15)11(14)7-10/h5-7H,3-4,8-9,16H2,1-2H3
InChIKeyVSDJGFNJJQLYNP-UHFFFAOYSA-N
XLogP3.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-methoxyphenyl)methoxymethyl]pentan-3-amine
CID 64571644
2-[(3-bromo-4-fluorophenyl)methyl]-2-fluorobutan-1-amine
CID 112565924
1-[(3-bromo-4-fluorophenyl)methoxymethyl]cyclopentan-1-amine
CID 64571813
2-bromo-4-(2-cyclobutylethoxymethyl)-1-fluorobenzene
CID 106203749
1-[(3-fluoro-4-methoxyphenyl)methoxy]-2-methylbutan-2-amine
CID 64572108
2-bromo-4-(cyclopentylmethoxymethyl)-1-fluorobenzene
CID 66322231
2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene
CID 57278654
1-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)-2-methylpropan-2-amine
CID 63273009
[4-[(3-bromo-4-fluorophenyl)methoxy]-3,5-difluorophenyl]methanamine
CID 79886486
2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile
CID 114014527
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840
2-[4-[(3-bromo-4-fluorophenyl)methoxy]-3,5-difluorophenyl]ethanamine
CID 79882250

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)methoxymethyl]pentan-3-amine?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)methoxymethyl]pentan-3-amine (CID 64572927) is 3-[(3-bromo-4-fluorophenyl)methoxymethyl]pentan-3-amine.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)methoxymethyl]pentan-3-amine?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)methoxymethyl]pentan-3-amine is CCC(N)(CC)COCc1ccc(F)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)methoxymethyl]pentan-3-amine?
The InChIKey is VSDJGFNJJQLYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO/c1-3-13(16,4-2)9-17-8-10-5-6-12(15)11(14)7-10/h5-7H,3-4,8-9,16H2,1-2H3.
What are the key properties of 3-[(3-bromo-4-fluorophenyl)methoxymethyl]pentan-3-amine?
3-[(3-bromo-4-fluorophenyl)methoxymethyl]pentan-3-amine has a molecular weight of 304.20 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)methoxymethyl]pentan-3-amine is sourced from PubChem (CID 64572927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).