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

C24H33NO — CID 10569970

IUPAC2,2,4,6,7-pentamethyl-3-(4-pentylphenyl)-3H-1-benzofuran-5-amine
SMILESCCCCCc1ccc(C2c3c(C)c(N)c(C)c(C)c3OC2(C)C)cc1
InChIInChI=1S/C24H33NO/c1-7-8-9-10-18-11-13-19(14-12-18)21-20-17(4)22(25)15(2)16(3)23(20)26-24(21,5)6/h11-14,21H,7-10,25H2,1-6H3
InChIKeyWXTTZVQWBUCLHC-UHFFFAOYSA-N
MW351.53 g/mol
LogP6.23
Rot. Bonds5

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

2,2,4,6,7-pentamethyl-3-(4-pentylphenyl)-3H-1-benzofuran-5-amine (PubChem CID 10569970) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is 2,2,4,6,7-pentamethyl-3-(4-pentylphenyl)-3H-1-benzofuran-5-amine.

Molecular Properties

Compound Name2,2,4,6,7-pentamethyl-3-(4-pentylphenyl)-3H-1-benzofuran-5-amine
PubChem CID10569970
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC Name2,2,4,6,7-pentamethyl-3-(4-pentylphenyl)-3H-1-benzofuran-5-amine
SMILESCCCCCc1ccc(C2c3c(C)c(N)c(C)c(C)c3OC2(C)C)cc1
InChIInChI=1S/C24H33NO/c1-7-8-9-10-18-11-13-19(14-12-18)21-20-17(4)22(25)15(2)16(3)23(20)26-24(21,5)6/h11-14,21H,7-10,25H2,1-6H3
InChIKeyWXTTZVQWBUCLHC-UHFFFAOYSA-N
XLogP6.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,4,6,7-pentamethyl-5-nitro-3-(4-pentylphenyl)-3H-1-benzofuran
CID 10596020
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
1-butyl-4-nonylbenzene
CID 59545302
3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 139895760
1-methyl-4-octylbenzene
CID 11052746
3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane
CID 44573810
4-heptyl-2-methylaniline
CID 23348805
1-(2-bromoethyl)-4-decylbenzene
CID 70453406
bis(4-hexylphenyl)tin
CID 177496129
1-pentyl-4-(4-pentylphenyl)selanylbenzene
CID 175028918

Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,7-pentamethyl-3-(4-pentylphenyl)-3H-1-benzofuran-5-amine?
The IUPAC name of 2,2,4,6,7-pentamethyl-3-(4-pentylphenyl)-3H-1-benzofuran-5-amine (CID 10569970) is 2,2,4,6,7-pentamethyl-3-(4-pentylphenyl)-3H-1-benzofuran-5-amine.
What is the SMILES notation for 2,2,4,6,7-pentamethyl-3-(4-pentylphenyl)-3H-1-benzofuran-5-amine?
The canonical SMILES for 2,2,4,6,7-pentamethyl-3-(4-pentylphenyl)-3H-1-benzofuran-5-amine is CCCCCc1ccc(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-pentylphenyl)-3H-1-benzofuran-5-amine?
The InChIKey is WXTTZVQWBUCLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO/c1-7-8-9-10-18-11-13-19(14-12-18)21-20-17(4)22(25)15(2)16(3)23(20)26-24(21,5)6/h11-14,21H,7-10,25H2,1-6H3.
What are the key properties of 2,2,4,6,7-pentamethyl-3-(4-pentylphenyl)-3H-1-benzofuran-5-amine?
2,2,4,6,7-pentamethyl-3-(4-pentylphenyl)-3H-1-benzofuran-5-amine has a molecular weight of 351.53 g/mol, XLogP of 6.23, 5 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-pentylphenyl)-3H-1-benzofuran-5-amine is sourced from PubChem (CID 10569970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).