N-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine

C18H20BrNO — CID 107985492

IUPACN-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
SMILESCCNC(c1cccc(C)c1Br)c1cccc2c1OCC2
InChIInChI=1S/C18H20BrNO/c1-3-20-17(14-8-4-6-12(2)16(14)19)15-9-5-7-13-10-11-21-18(13)15/h4-9,17,20H,3,10-11H2,1-2H3
InChIKeyBEWSBUDYNPQETK-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.39
Rot. Bonds4

About N-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine

N-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine (PubChem CID 107985492) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
PubChem CID107985492
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC NameN-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
SMILESCCNC(c1cccc(C)c1Br)c1cccc2c1OCC2
InChIInChI=1S/C18H20BrNO/c1-3-20-17(14-8-4-6-12(2)16(14)19)15-9-5-7-13-10-11-21-18(13)15/h4-9,17,20H,3,10-11H2,1-2H3
InChIKeyBEWSBUDYNPQETK-UHFFFAOYSA-N
XLogP4.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine
CID 107981919
N-[2,3-dihydro-1-benzofuran-7-yl-(3,5-dimethylphenyl)methyl]ethanamine
CID 105053520
N-[2,3-dihydro-1-benzofuran-7-yl-(5-methylthiophen-2-yl)methyl]ethanamine
CID 105053509
N-[2,3-dihydro-1-benzofuran-7-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 102804629
N-[2,3-dihydro-1-benzofuran-7-yl-(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 105189441
N-[2,3-dihydro-1-benzofuran-7-yl-(4-methylthiadiazol-5-yl)methyl]ethanamine
CID 105189397
N-[2,3-dihydro-1-benzofuran-7-yl(pyrimidin-5-yl)methyl]ethanamine
CID 102923948
N-[(3-chlorophenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 114744933
N-[(4-bromophenyl)-(3,4-dihydro-2H-chromen-8-yl)methyl]ethanamine
CID 114744924
N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methyl]ethanamine
CID 105049023
N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 104545592
N-[2,3-dihydro-1-benzofuran-7-yl-(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 105189348

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine (CID 107985492) is N-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine is CCNC(c1cccc(C)c1Br)c1cccc2c1OCC2.
What is the InChIKey of N-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine?
The InChIKey is BEWSBUDYNPQETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-3-20-17(14-8-4-6-12(2)16(14)19)15-9-5-7-13-10-11-21-18(13)15/h4-9,17,20H,3,10-11H2,1-2H3.
What are the key properties of N-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine?
N-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine has a molecular weight of 346.27 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine is sourced from PubChem (CID 107985492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).