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

C22H29NO — CID 10687400

IUPAC2,2,4,6,7-pentamethyl-3-(4-propylphenyl)-3H-1-benzofuran-5-amine
SMILESCCCc1ccc(C2c3c(C)c(N)c(C)c(C)c3OC2(C)C)cc1
InChIInChI=1S/C22H29NO/c1-7-8-16-9-11-17(12-10-16)19-18-15(4)20(23)13(2)14(3)21(18)24-22(19,5)6/h9-12,19H,7-8,23H2,1-6H3
InChIKeyFHHQKODTTRIOKB-UHFFFAOYSA-N
MW323.48 g/mol
LogP5.45
Rot. Bonds3

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

2,2,4,6,7-pentamethyl-3-(4-propylphenyl)-3H-1-benzofuran-5-amine (PubChem CID 10687400) 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-propylphenyl)-3H-1-benzofuran-5-amine.

Molecular Properties

Compound Name2,2,4,6,7-pentamethyl-3-(4-propylphenyl)-3H-1-benzofuran-5-amine
PubChem CID10687400
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name2,2,4,6,7-pentamethyl-3-(4-propylphenyl)-3H-1-benzofuran-5-amine
SMILESCCCc1ccc(C2c3c(C)c(N)c(C)c(C)c3OC2(C)C)cc1
InChIInChI=1S/C22H29NO/c1-7-8-16-9-11-17(12-10-16)19-18-15(4)20(23)13(2)14(3)21(18)24-22(19,5)6/h9-12,19H,7-8,23H2,1-6H3
InChIKeyFHHQKODTTRIOKB-UHFFFAOYSA-N
XLogP5.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-Bis(1-methylethyl)-4-phenoxybenzenamine
CID 13272139
Lipid peroxidation inhibitor 1
CID 9863888
5-Amino-2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran
CID 10035862
2,4,6,7-tetramethyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-1-benzofuran-5-amine
CID 10248292
2-[(benzylamino)methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
CID 10425530
2,2,6,7-tetramethyl-3H-1-benzofuran-4,5-diamine
CID 10488508
3-(4-Isopropylphenyl)-2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-amine
CID 10519978
5-Amino-2,2,4,6,7-pentamethyl-3-phenyl-2,3-dihydrobenzofuran
CID 10540798
2-[2-(4-fluorophenyl)ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
CID 10567186
2,2,4,6,7-pentamethyl-3-(4-pentylphenyl)-3H-1-benzofuran-5-amine
CID 10569970
2,2,4,6-tetramethyl-7-(2-methylpropyl)-3H-1-benzofuran-5-amine
CID 10610515
2,4,6,7-tetramethyl-2-(propylsulfanylmethyl)-3H-1-benzofuran-5-amine
CID 10612725

Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,7-pentamethyl-3-(4-propylphenyl)-3H-1-benzofuran-5-amine?
The IUPAC name of 2,2,4,6,7-pentamethyl-3-(4-propylphenyl)-3H-1-benzofuran-5-amine (CID 10687400) is 2,2,4,6,7-pentamethyl-3-(4-propylphenyl)-3H-1-benzofuran-5-amine.
What is the SMILES notation for 2,2,4,6,7-pentamethyl-3-(4-propylphenyl)-3H-1-benzofuran-5-amine?
The canonical SMILES for 2,2,4,6,7-pentamethyl-3-(4-propylphenyl)-3H-1-benzofuran-5-amine is CCCc1ccc(C2c3c(C)c(N)c(C)c(C)c3OC2(C)C)cc1.
What is the InChIKey of 2,2,4,6,7-pentamethyl-3-(4-propylphenyl)-3H-1-benzofuran-5-amine?
The InChIKey is FHHQKODTTRIOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO/c1-7-8-16-9-11-17(12-10-16)19-18-15(4)20(23)13(2)14(3)21(18)24-22(19,5)6/h9-12,19H,7-8,23H2,1-6H3.
What are the key properties of 2,2,4,6,7-pentamethyl-3-(4-propylphenyl)-3H-1-benzofuran-5-amine?
2,2,4,6,7-pentamethyl-3-(4-propylphenyl)-3H-1-benzofuran-5-amine has a molecular weight of 323.48 g/mol, XLogP of 5.45, 3 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-propylphenyl)-3H-1-benzofuran-5-amine is sourced from PubChem (CID 10687400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).