(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine

C16H16BrNO — CID 107981824

IUPAC(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine
SMILESCc1cccc(C(N)c2ccc3c(c2)CCO3)c1Br
InChIInChI=1S/C16H16BrNO/c1-10-3-2-4-13(15(10)17)16(18)12-5-6-14-11(9-12)7-8-19-14/h2-6,9,16H,7-8,18H2,1H3
InChIKeyXCQDLBXTNASLPG-UHFFFAOYSA-N
MW318.21 g/mol
LogP3.74
Rot. Bonds2

About (2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine

(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine (PubChem CID 107981824) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine
PubChem CID107981824
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine
SMILESCc1cccc(C(N)c2ccc3c(c2)CCO3)c1Br
InChIInChI=1S/C16H16BrNO/c1-10-3-2-4-13(15(10)17)16(18)12-5-6-14-11(9-12)7-8-19-14/h2-6,9,16H,7-8,18H2,1H3
InChIKeyXCQDLBXTNASLPG-UHFFFAOYSA-N
XLogP3.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 53.74
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
2,3-dihydro-1-benzofuran-5-yl(2,3-dihydro-1-benzofuran-7-yl)methanamine
CID 105053322
5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 81477363
[2,3-dihydro-1-benzofuran-5-yl-(2-fluoro-3-methylphenyl)methyl]hydrazine
CID 105333920
2,3-dihydro-1-benzofuran-5-yl-(3,5-dimethylphenyl)methanamine
CID 43198444
(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 62199757
(4-bromo-2-methylphenyl)-(3,4-dihydro-2H-chromen-6-yl)methanamine
CID 61026459
2,3-dihydro-1-benzofuran-5-yl-(4-propan-2-ylphenyl)methanamine
CID 43198470
2,3-dihydro-1,4-benzodioxin-6-yl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 43119103
2,3-dihydro-1-benzofuran-5-yl-(2,6-dimethylphenyl)methanol
CID 104542171
2,3-dihydro-1-benzofuran-5-yl-(5-methylfuran-2-yl)methanamine
CID 43464379
2,3-dihydro-1-benzofuran-5-yl-(4,5-dimethylthiophen-2-yl)methanamine
CID 65237495

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine?
The IUPAC name of (2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine (CID 107981824) is (2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine.
What is the SMILES notation for (2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine?
The canonical SMILES for (2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine is Cc1cccc(C(N)c2ccc3c(c2)CCO3)c1Br.
What is the InChIKey of (2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine?
The InChIKey is XCQDLBXTNASLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c1-10-3-2-4-13(15(10)17)16(18)12-5-6-14-11(9-12)7-8-19-14/h2-6,9,16H,7-8,18H2,1H3.
What are the key properties of (2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine?
(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine has a molecular weight of 318.21 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine is sourced from PubChem (CID 107981824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).