N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine

C21H22BrNO2 — CID 17207474

IUPACN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
SMILESCOc1ccccc1CCNCc1ccc(-c2ccc(Br)c(C)c2)o1
InChIInChI=1S/C21H22BrNO2/c1-15-13-17(7-9-19(15)22)21-10-8-18(25-21)14-23-12-11-16-5-3-4-6-20(16)24-2/h3-10,13,23H,11-12,14H2,1-2H3
InChIKeyXBGHWJQRNPBANY-UHFFFAOYSA-N
MW400.32 g/mol
LogP5.36
Rot. Bonds7

About N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine

N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine (PubChem CID 17207474) has the molecular formula C21H22BrNO2 and a molecular weight of 400.32 g/mol. Its IUPAC name is N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
PubChem CID17207474
Molecular FormulaC21H22BrNO2
Molecular Weight400.32 g/mol
Exact Mass399.08
IUPAC NameN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
SMILESCOc1ccccc1CCNCc1ccc(-c2ccc(Br)c(C)c2)o1
InChIInChI=1S/C21H22BrNO2/c1-15-13-17(7-9-19(15)22)21-10-8-18(25-21)14-23-12-11-16-5-3-4-6-20(16)24-2/h3-10,13,23H,11-12,14H2,1-2H3
InChIKeyXBGHWJQRNPBANY-UHFFFAOYSA-N
XLogP5.36
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.32
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207432
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17056331
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine
CID 17056314
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 106259683
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-methylpropan-1-amine
CID 17056318
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-phenylethanamine
CID 4725324
N-[[5-(4-bromo-3-methoxyphenyl)furan-2-yl]methyl]propan-2-amine
CID 107622707
3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
CID 17058773
2-(2-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 17206586
methyl 5-[[2-(2-methoxyphenyl)ethylamino]methyl]furan-3-carboxylate
CID 104585813
2-(4-methoxy-1H-indol-3-yl)-N-[[5-(3-methoxyphenyl)furan-2-yl]methyl]ethanamine
CID 155568249
N-[[5-(4-methoxy-3-methylphenyl)furan-2-yl]methyl]propan-2-amine
CID 106888703

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine?
The IUPAC name of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine (CID 17207474) is N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine?
The canonical SMILES for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine is COc1ccccc1CCNCc1ccc(-c2ccc(Br)c(C)c2)o1.
What is the InChIKey of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine?
The InChIKey is XBGHWJQRNPBANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO2/c1-15-13-17(7-9-19(15)22)21-10-8-18(25-21)14-23-12-11-16-5-3-4-6-20(16)24-2/h3-10,13,23H,11-12,14H2,1-2H3.
What are the key properties of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine?
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine has a molecular weight of 400.32 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine is sourced from PubChem (CID 17207474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).