N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine

C15H17BrFNO2 — CID 81325778

IUPACN-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine
SMILESCCNCc1oc(COc2cc(F)cc(Br)c2)cc1C
InChIInChI=1S/C15H17BrFNO2/c1-3-18-8-15-10(2)4-14(20-15)9-19-13-6-11(16)5-12(17)7-13/h4-7,18H,3,8-9H2,1-2H3
InChIKeyRIXZXYOVHLUJCI-UHFFFAOYSA-N
MW342.21 g/mol
LogP4.18
Rot. Bonds6

About N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine

N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine (PubChem CID 81325778) has the molecular formula C15H17BrFNO2 and a molecular weight of 342.21 g/mol. Its IUPAC name is N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine
PubChem CID81325778
Molecular FormulaC15H17BrFNO2
Molecular Weight342.21 g/mol
Exact Mass341.04
IUPAC NameN-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine
SMILESCCNCc1oc(COc2cc(F)cc(Br)c2)cc1C
InChIInChI=1S/C15H17BrFNO2/c1-3-18-8-15-10(2)4-14(20-15)9-19-13-6-11(16)5-12(17)7-13/h4-7,18H,3,8-9H2,1-2H3
InChIKeyRIXZXYOVHLUJCI-UHFFFAOYSA-N
XLogP4.18
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]methyl]ethanamine
CID 81326086
N-[[5-[(3-bromo-4-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine
CID 83233998
N-[[5-[(4-ethoxyphenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine
CID 62449858
1-[5-[(3-bromo-5-fluorophenoxy)methyl]-2-methylfuran-3-yl]-N-methylmethanamine
CID 81326004
N-[[5-[(4-chlorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine
CID 62453750
N-[[3-methyl-5-[(4-propylphenoxy)methyl]furan-2-yl]methyl]ethanamine
CID 62548082
N-[[5-[(3,5-difluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]cyclopropanamine
CID 62784534
[5-[(3,5-difluorophenoxy)methyl]-3-methylfuran-2-yl]methanamine
CID 62783793
1-[5-[(3-bromo-5-fluorophenoxy)methyl]furan-2-yl]-N-methylmethanamine
CID 81326085
N-[[3-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-2-yl]methyl]ethanamine
CID 63649074
N-[[5-(2-ethoxyethoxymethyl)-3-methylfuran-2-yl]methyl]ethanamine
CID 62444712
3-(3-bromo-5-fluorophenoxy)-N-ethylpropan-1-amine
CID 81331914

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine (CID 81325778) is N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine is CCNCc1oc(COc2cc(F)cc(Br)c2)cc1C.
What is the InChIKey of N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine?
The InChIKey is RIXZXYOVHLUJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO2/c1-3-18-8-15-10(2)4-14(20-15)9-19-13-6-11(16)5-12(17)7-13/h4-7,18H,3,8-9H2,1-2H3.
What are the key properties of N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine?
N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine has a molecular weight of 342.21 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-bromo-5-fluorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine is sourced from PubChem (CID 81325778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).