N-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine

C17H22BrNO2 — CID 104658044

IUPACN-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine
SMILESCCCOc1ccc(C(NCC)c2ccoc2C)cc1Br
InChIInChI=1S/C17H22BrNO2/c1-4-9-21-16-7-6-13(11-15(16)18)17(19-5-2)14-8-10-20-12(14)3/h6-8,10-11,17,19H,4-5,9H2,1-3H3
InChIKeyXLSCKFMEQDGAQK-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.84
Rot. Bonds7

About N-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine

N-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine (PubChem CID 104658044) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is N-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine
PubChem CID104658044
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC NameN-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine
SMILESCCCOc1ccc(C(NCC)c2ccoc2C)cc1Br
InChIInChI=1S/C17H22BrNO2/c1-4-9-21-16-7-6-13(11-15(16)18)17(19-5-2)14-8-10-20-12(14)3/h6-8,10-11,17,19H,4-5,9H2,1-3H3
InChIKeyXLSCKFMEQDGAQK-UHFFFAOYSA-N
XLogP4.84
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 104657714
N-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107961353
N-[(2-methylfuran-3-yl)-(5-propoxy-3-pyridinyl)methyl]ethanamine
CID 104790228
3-[bromo-[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methylfuran
CID 104662353
N-[(3-fluoro-4-methylphenyl)-(2-methylfuran-3-yl)methyl]ethanamine
CID 107129150
1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine
CID 104658048
N-[(3,5-dimethoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine
CID 104790226
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(3-methylfuran-2-yl)methanamine
CID 104657492
N-[(2-methylfuran-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 104790245
N-[phenyl-(2-propoxyphenyl)methyl]ethanamine
CID 104659888
1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
CID 104661898
3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran
CID 104662177

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine (CID 104658044) is N-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine is CCCOc1ccc(C(NCC)c2ccoc2C)cc1Br.
What is the InChIKey of N-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine?
The InChIKey is XLSCKFMEQDGAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-4-9-21-16-7-6-13(11-15(16)18)17(19-5-2)14-8-10-20-12(14)3/h6-8,10-11,17,19H,4-5,9H2,1-3H3.
What are the key properties of N-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine?
N-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine has a molecular weight of 352.27 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine is sourced from PubChem (CID 104658044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).