N-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine

C17H22BrNO2 — CID 104657714

IUPACN-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OCC)c(Br)c1)c1ccoc1C
InChIInChI=1S/C17H22BrNO2/c1-4-9-19-17(14-8-10-21-12(14)3)13-6-7-16(20-5-2)15(18)11-13/h6-8,10-11,17,19H,4-5,9H2,1-3H3
InChIKeyZPZOREJKYZOIHS-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.84
Rot. Bonds7

About N-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine

N-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine (PubChem CID 104657714) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
PubChem CID104657714
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC NameN-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OCC)c(Br)c1)c1ccoc1C
InChIInChI=1S/C17H22BrNO2/c1-4-9-19-17(14-8-10-21-12(14)3)13-6-7-16(20-5-2)15(18)11-13/h6-8,10-11,17,19H,4-5,9H2,1-3H3
InChIKeyZPZOREJKYZOIHS-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-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine
CID 104658044
N-[(2-methylfuran-3-yl)-(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 43625510
N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 104657751
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 104657719
N-[(2,5-dibromophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 43495287
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(3-methylfuran-2-yl)methanamine
CID 104657492
N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657711
N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657731
N-[(3-ethylphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 104790432
N-[(2-bromofuran-3-yl)-(2-ethoxy-5-methylphenyl)methyl]propan-1-amine
CID 106851786
N-[(2-bromofuran-3-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine
CID 106851661
N-[(2-bromofuran-3-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine
CID 106858080

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine (CID 104657714) is N-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(OCC)c(Br)c1)c1ccoc1C.
What is the InChIKey of N-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine?
The InChIKey is ZPZOREJKYZOIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-4-9-19-17(14-8-10-21-12(14)3)13-6-7-16(20-5-2)15(18)11-13/h6-8,10-11,17,19H,4-5,9H2,1-3H3.
What are the key properties of N-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine?
N-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine 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-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 104657714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).