N-(2-bromo-4,6-dimethylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine

C18H20BrNO — CID 106701329

IUPACN-(2-bromo-4,6-dimethylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
SMILESCc1cc(C)c(NC2c3ccccc3OC2(C)C)c(Br)c1
InChIInChI=1S/C18H20BrNO/c1-11-9-12(2)16(14(19)10-11)20-17-13-7-5-6-8-15(13)21-18(17,3)4/h5-10,17,20H,1-4H3
InChIKeyPCWRZXVGOHBSAI-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.39
Rot. Bonds2

About N-(2-bromo-4,6-dimethylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine

N-(2-bromo-4,6-dimethylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine (PubChem CID 106701329) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is N-(2-bromo-4,6-dimethylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine.

Molecular Properties

Compound NameN-(2-bromo-4,6-dimethylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
PubChem CID106701329
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC NameN-(2-bromo-4,6-dimethylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
SMILESCc1cc(C)c(NC2c3ccccc3OC2(C)C)c(Br)c1
InChIInChI=1S/C18H20BrNO/c1-11-9-12(2)16(14(19)10-11)20-17-13-7-5-6-8-15(13)21-18(17,3)4/h5-10,17,20H,1-4H3
InChIKeyPCWRZXVGOHBSAI-UHFFFAOYSA-N
XLogP5.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-dimethylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine?
The IUPAC name of N-(2-bromo-4,6-dimethylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine (CID 106701329) is N-(2-bromo-4,6-dimethylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine.
What is the SMILES notation for N-(2-bromo-4,6-dimethylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine?
The canonical SMILES for N-(2-bromo-4,6-dimethylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine is Cc1cc(C)c(NC2c3ccccc3OC2(C)C)c(Br)c1.
What is the InChIKey of N-(2-bromo-4,6-dimethylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine?
The InChIKey is PCWRZXVGOHBSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-11-9-12(2)16(14(19)10-11)20-17-13-7-5-6-8-15(13)21-18(17,3)4/h5-10,17,20H,1-4H3.
What are the key properties of N-(2-bromo-4,6-dimethylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine?
N-(2-bromo-4,6-dimethylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine has a molecular weight of 346.27 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-dimethylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine is sourced from PubChem (CID 106701329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).