[3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine

C17H18BrNO2 — CID 82785360

IUPAC[3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine
SMILESCC1(C)Cc2cccc(Oc3ccc(CN)cc3Br)c2O1
InChIInChI=1S/C17H18BrNO2/c1-17(2)9-12-4-3-5-15(16(12)21-17)20-14-7-6-11(10-19)8-13(14)18/h3-8H,9-10,19H2,1-2H3
InChIKeyLJKWDXCBZLTMQT-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.41
Rot. Bonds3

About [3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine

[3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine (PubChem CID 82785360) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is [3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine
PubChem CID82785360
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name[3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine
SMILESCC1(C)Cc2cccc(Oc3ccc(CN)cc3Br)c2O1
InChIInChI=1S/C17H18BrNO2/c1-17(2)9-12-4-3-5-15(16(12)21-17)20-14-7-6-11(10-19)8-13(14)18/h3-8H,9-10,19H2,1-2H3
InChIKeyLJKWDXCBZLTMQT-UHFFFAOYSA-N
XLogP4.41
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine
CID 63087179
[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-6-fluorophenyl]methanamine
CID 79516769
[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]pyridazin-3-yl]methanamine
CID 62298154
7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran
CID 43313592
[5-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanol
CID 114846015
5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]pyridin-3-amine
CID 61227523
(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4,6-difluoroaniline
CID 115507250
3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline
CID 60790561
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbenzaldehyde
CID 63534294
[3-bromo-4-(2,3-dichlorophenoxy)phenyl]methanamine
CID 82798223
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methoxyaniline
CID 63677792

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine?
The IUPAC name of [3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine (CID 82785360) is [3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine?
The canonical SMILES for [3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine is CC1(C)Cc2cccc(Oc3ccc(CN)cc3Br)c2O1.
What is the InChIKey of [3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine?
The InChIKey is LJKWDXCBZLTMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-17(2)9-12-4-3-5-15(16(12)21-17)20-14-7-6-11(10-19)8-13(14)18/h3-8H,9-10,19H2,1-2H3.
What are the key properties of [3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine?
[3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine has a molecular weight of 348.24 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine is sourced from PubChem (CID 82785360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).