3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline

C17H18BrNO2 — CID 60790561

IUPAC3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline
SMILESCC1(C)Cc2cccc(OCc3ccc(N)cc3Br)c2O1
InChIInChI=1S/C17H18BrNO2/c1-17(2)9-11-4-3-5-15(16(11)21-17)20-10-12-6-7-13(19)8-14(12)18/h3-8H,9-10,19H2,1-2H3
InChIKeyKDQJDNIHDPJSFG-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.32
Rot. Bonds3

About 3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline

3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline (PubChem CID 60790561) 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)oxymethyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline
PubChem CID60790561
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline
SMILESCC1(C)Cc2cccc(OCc3ccc(N)cc3Br)c2O1
InChIInChI=1S/C17H18BrNO2/c1-17(2)9-11-4-3-5-15(16(11)21-17)20-10-12-6-7-13(19)8-14(12)18/h3-8H,9-10,19H2,1-2H3
InChIKeyKDQJDNIHDPJSFG-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline
CID 43350132
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline
CID 64769409
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran
CID 54215280
7-[(3-bromo-5-fluorophenyl)methoxy]-2,2-dimethyl-3H-1-benzofuran
CID 79698697
5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-1,3-thiazol-2-amine
CID 79774006
[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-2-methylfuran-3-yl]methanamine
CID 62452781
3-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]aniline
CID 13246036
4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]pyridine
CID 79256209
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]pyridin-3-amine
CID 61227523
[3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]methanamine
CID 82785360
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-ethyl-1,3,4-oxadiazole
CID 138998581

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline?
The IUPAC name of 3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline (CID 60790561) is 3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline.
What is the SMILES notation for 3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline?
The canonical SMILES for 3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline is CC1(C)Cc2cccc(OCc3ccc(N)cc3Br)c2O1.
What is the InChIKey of 3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline?
The InChIKey is KDQJDNIHDPJSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-17(2)9-11-4-3-5-15(16(11)21-17)20-10-12-6-7-13(19)8-14(12)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)oxymethyl]aniline?
3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline has a molecular weight of 348.24 g/mol, XLogP of 4.32, 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)oxymethyl]aniline is sourced from PubChem (CID 60790561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).