1-(1-benzofuran-2-yl)-N-[(3-bromo-4-methylphenyl)methyl]ethanamine

C18H18BrNO — CID 105401275

IUPAC1-(1-benzofuran-2-yl)-N-[(3-bromo-4-methylphenyl)methyl]ethanamine
SMILESCc1ccc(CNC(C)c2cc3ccccc3o2)cc1Br
InChIInChI=1S/C18H18BrNO/c1-12-7-8-14(9-16(12)19)11-20-13(2)18-10-15-5-3-4-6-17(15)21-18/h3-10,13,20H,11H2,1-2H3
InChIKeyGAKURDZSMVESJA-UHFFFAOYSA-N
MW344.25 g/mol
LogP5.35
Rot. Bonds4

About 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-methylphenyl)methyl]ethanamine

1-(1-benzofuran-2-yl)-N-[(3-bromo-4-methylphenyl)methyl]ethanamine (PubChem CID 105401275) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-N-[(3-bromo-4-methylphenyl)methyl]ethanamine
PubChem CID105401275
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name1-(1-benzofuran-2-yl)-N-[(3-bromo-4-methylphenyl)methyl]ethanamine
SMILESCc1ccc(CNC(C)c2cc3ccccc3o2)cc1Br
InChIInChI=1S/C18H18BrNO/c1-12-7-8-14(9-16(12)19)11-20-13(2)18-10-15-5-3-4-6-17(15)21-18/h3-10,13,20H,11H2,1-2H3
InChIKeyGAKURDZSMVESJA-UHFFFAOYSA-N
XLogP5.35
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.25
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzofuran-2-yl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]ethanamine
CID 102833052
1-(1-benzofuran-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 55387147
1-(1-benzofuran-2-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
CID 66416307
1-(1-benzofuran-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 43224186
2-[[1-(1-benzofuran-2-yl)ethylamino]methyl]phenol
CID 43722013
1-(1-benzofuran-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 47009083
N-[1-(1-benzofuran-2-yl)ethyl]-2-bromoprop-2-en-1-amine
CID 115717326
1-(1-benzofuran-2-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 104578514
1-(1-benzofuran-2-yl)-N-[2-(4-fluorophenyl)ethyl]ethanamine
CID 43093690
[1-benzofuran-2-yl-(3-bromo-4-methylphenyl)methyl]hydrazine
CID 105337744
2-[[1-(1-benzofuran-2-yl)ethylamino]methyl]aniline
CID 66387855
3-[1-(1-benzofuran-2-yl)ethylamino]propan-1-ol
CID 43182921

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-methylphenyl)methyl]ethanamine?
The IUPAC name of 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-methylphenyl)methyl]ethanamine (CID 105401275) is 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-methylphenyl)methyl]ethanamine?
The canonical SMILES for 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-methylphenyl)methyl]ethanamine is Cc1ccc(CNC(C)c2cc3ccccc3o2)cc1Br.
What is the InChIKey of 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-methylphenyl)methyl]ethanamine?
The InChIKey is GAKURDZSMVESJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-12-7-8-14(9-16(12)19)11-20-13(2)18-10-15-5-3-4-6-17(15)21-18/h3-10,13,20H,11H2,1-2H3.
What are the key properties of 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-methylphenyl)methyl]ethanamine?
1-(1-benzofuran-2-yl)-N-[(3-bromo-4-methylphenyl)methyl]ethanamine has a molecular weight of 344.25 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 105401275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).