2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-amine

C22H29NO — CID 10519978

IUPAC2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)C(c1ccc(C(C)C)cc1)C(C)(C)O2
InChIInChI=1S/C22H29NO/c1-12(2)16-8-10-17(11-9-16)19-18-15(5)20(23)13(3)14(4)21(18)24-22(19,6)7/h8-12,19H,23H2,1-7H3
InChIKeyIOVTUBAWFXTQCT-UHFFFAOYSA-N
MW323.48 g/mol
LogP5.62
Rot. Bonds2

About 2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-amine

2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-amine (PubChem CID 10519978) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is 2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-amine.

Molecular Properties

Compound Name2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-amine
PubChem CID10519978
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)C(c1ccc(C(C)C)cc1)C(C)(C)O2
InChIInChI=1S/C22H29NO/c1-12(2)16-8-10-17(11-9-16)19-18-15(5)20(23)13(3)14(4)21(18)24-22(19,6)7/h8-12,19H,23H2,1-7H3
InChIKeyIOVTUBAWFXTQCT-UHFFFAOYSA-N
XLogP5.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-amine?
The IUPAC name of 2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-amine (CID 10519978) is 2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-amine.
What is the SMILES notation for 2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-amine?
The canonical SMILES for 2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-amine is Cc1c(C)c2c(c(C)c1N)C(c1ccc(C(C)C)cc1)C(C)(C)O2.
What is the InChIKey of 2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-amine?
The InChIKey is IOVTUBAWFXTQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO/c1-12(2)16-8-10-17(11-9-16)19-18-15(5)20(23)13(3)14(4)21(18)24-22(19,6)7/h8-12,19H,23H2,1-7H3.
What are the key properties of 2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-amine?
2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-amine has a molecular weight of 323.48 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-amine is sourced from PubChem (CID 10519978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).