N-[[2-[(2,4-dibromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine

C16H19Br2NO2 — CID 64712467

IUPACN-[[2-[(2,4-dibromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccoc1COc1ccc(Br)cc1Br
InChIInChI=1S/C16H19Br2NO2/c1-11(2)8-19-9-12-5-6-20-16(12)10-21-15-4-3-13(17)7-14(15)18/h3-7,11,19H,8-10H2,1-2H3
InChIKeyQPBMQWGGEVRMMN-UHFFFAOYSA-N
MW417.14 g/mol
LogP5.13
Rot. Bonds7

About N-[[2-[(2,4-dibromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine

N-[[2-[(2,4-dibromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 64712467) has the molecular formula C16H19Br2NO2 and a molecular weight of 417.14 g/mol. Its IUPAC name is N-[[2-[(2,4-dibromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2,4-dibromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID64712467
Molecular FormulaC16H19Br2NO2
Molecular Weight417.14 g/mol
Exact Mass414.98
IUPAC NameN-[[2-[(2,4-dibromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccoc1COc1ccc(Br)cc1Br
InChIInChI=1S/C16H19Br2NO2/c1-11(2)8-19-9-12-5-6-20-16(12)10-21-15-4-3-13(17)7-14(15)18/h3-7,11,19H,8-10H2,1-2H3
InChIKeyQPBMQWGGEVRMMN-UHFFFAOYSA-N
XLogP5.13
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.14
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-yl]methyl]ethanamine
CID 115402761
N-[[2-[(2,3-dichlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine
CID 63491123
2-methyl-N-[[2-[(4-methylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine
CID 62451256
N-[[2-[(4-bromo-2-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-2-amine
CID 63496103
N-[[2-(3,3-dimethylbutoxymethyl)furan-3-yl]methyl]-2-methylpropan-1-amine
CID 66225246
1-[2-[(2-bromo-4-methylphenoxy)methyl]furan-3-yl]-N-methylmethanamine
CID 62460344
N-[[2-[(3-fluorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine
CID 62460473
2-methyl-N-[[2-[2-(2-methylpropoxy)ethoxymethyl]furan-3-yl]methyl]propan-1-amine
CID 106449856
N-[[3-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methyl]propan-2-amine
CID 62485295
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 973105
N-[[3-[(2-chlorophenoxy)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine
CID 62452669
N-[[2-(cyclopentyloxymethyl)furan-3-yl]methyl]-2-methylpropan-1-amine
CID 62445760

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,4-dibromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-[(2,4-dibromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine (CID 64712467) is N-[[2-[(2,4-dibromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-[(2,4-dibromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-[(2,4-dibromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccoc1COc1ccc(Br)cc1Br.
What is the InChIKey of N-[[2-[(2,4-dibromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is QPBMQWGGEVRMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NO2/c1-11(2)8-19-9-12-5-6-20-16(12)10-21-15-4-3-13(17)7-14(15)18/h3-7,11,19H,8-10H2,1-2H3.
What are the key properties of N-[[2-[(2,4-dibromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine?
N-[[2-[(2,4-dibromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 417.14 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,4-dibromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 64712467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).