2,4,6,7-tetramethyl-2-[(4-phenylbutylamino)methyl]-3H-1-benzofuran-5-amine

C23H32N2O — CID 10784222

IUPAC2,4,6,7-tetramethyl-2-[(4-phenylbutylamino)methyl]-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CNCCCCc1ccccc1)O2
InChIInChI=1S/C23H32N2O/c1-16-17(2)22-20(18(3)21(16)24)14-23(4,26-22)15-25-13-9-8-12-19-10-6-5-7-11-19/h5-7,10-11,25H,8-9,12-15,24H2,1-4H3
InChIKeyTYRCEMWEJLDBAM-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.50
Rot. Bonds7

About 2,4,6,7-tetramethyl-2-[(4-phenylbutylamino)methyl]-3H-1-benzofuran-5-amine

2,4,6,7-tetramethyl-2-[(4-phenylbutylamino)methyl]-3H-1-benzofuran-5-amine (PubChem CID 10784222) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is 2,4,6,7-tetramethyl-2-[(4-phenylbutylamino)methyl]-3H-1-benzofuran-5-amine.

Molecular Properties

Compound Name2,4,6,7-tetramethyl-2-[(4-phenylbutylamino)methyl]-3H-1-benzofuran-5-amine
PubChem CID10784222
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC Name2,4,6,7-tetramethyl-2-[(4-phenylbutylamino)methyl]-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CNCCCCc1ccccc1)O2
InChIInChI=1S/C23H32N2O/c1-16-17(2)22-20(18(3)21(16)24)14-23(4,26-22)15-25-13-9-8-12-19-10-6-5-7-11-19/h5-7,10-11,25H,8-9,12-15,24H2,1-4H3
InChIKeyTYRCEMWEJLDBAM-UHFFFAOYSA-N
XLogP4.50
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6,7-tetramethyl-2-[(4-phenylbutylamino)methyl]-3H-1-benzofuran-5-amine?
The IUPAC name of 2,4,6,7-tetramethyl-2-[(4-phenylbutylamino)methyl]-3H-1-benzofuran-5-amine (CID 10784222) is 2,4,6,7-tetramethyl-2-[(4-phenylbutylamino)methyl]-3H-1-benzofuran-5-amine.
What is the SMILES notation for 2,4,6,7-tetramethyl-2-[(4-phenylbutylamino)methyl]-3H-1-benzofuran-5-amine?
The canonical SMILES for 2,4,6,7-tetramethyl-2-[(4-phenylbutylamino)methyl]-3H-1-benzofuran-5-amine is Cc1c(C)c2c(c(C)c1N)CC(C)(CNCCCCc1ccccc1)O2.
What is the InChIKey of 2,4,6,7-tetramethyl-2-[(4-phenylbutylamino)methyl]-3H-1-benzofuran-5-amine?
The InChIKey is TYRCEMWEJLDBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O/c1-16-17(2)22-20(18(3)21(16)24)14-23(4,26-22)15-25-13-9-8-12-19-10-6-5-7-11-19/h5-7,10-11,25H,8-9,12-15,24H2,1-4H3.
What are the key properties of 2,4,6,7-tetramethyl-2-[(4-phenylbutylamino)methyl]-3H-1-benzofuran-5-amine?
2,4,6,7-tetramethyl-2-[(4-phenylbutylamino)methyl]-3H-1-benzofuran-5-amine has a molecular weight of 352.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,7-tetramethyl-2-[(4-phenylbutylamino)methyl]-3H-1-benzofuran-5-amine is sourced from PubChem (CID 10784222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).