2,2,4,6,7-pentamethyl-N-propyl-3H-1-benzofuran-5-amine

C16H25NO — CID 10800533

IUPAC2,2,4,6,7-pentamethyl-N-propyl-3H-1-benzofuran-5-amine
SMILESCCCNc1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C16H25NO/c1-7-8-17-14-10(2)11(3)15-13(12(14)4)9-16(5,6)18-15/h17H,7-9H2,1-6H3
InChIKeyNJXMKVKFRIOUPN-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.15
Rot. Bonds3

About 2,2,4,6,7-pentamethyl-N-propyl-3H-1-benzofuran-5-amine

2,2,4,6,7-pentamethyl-N-propyl-3H-1-benzofuran-5-amine (PubChem CID 10800533) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2,2,4,6,7-pentamethyl-N-propyl-3H-1-benzofuran-5-amine.

Molecular Properties

Compound Name2,2,4,6,7-pentamethyl-N-propyl-3H-1-benzofuran-5-amine
PubChem CID10800533
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2,2,4,6,7-pentamethyl-N-propyl-3H-1-benzofuran-5-amine
SMILESCCCNc1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C16H25NO/c1-7-8-17-14-10(2)11(3)15-13(12(14)4)9-16(5,6)18-15/h17H,7-9H2,1-6H3
InChIKeyNJXMKVKFRIOUPN-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,7-pentamethyl-N-propyl-3H-1-benzofuran-5-amine?
The IUPAC name of 2,2,4,6,7-pentamethyl-N-propyl-3H-1-benzofuran-5-amine (CID 10800533) is 2,2,4,6,7-pentamethyl-N-propyl-3H-1-benzofuran-5-amine.
What is the SMILES notation for 2,2,4,6,7-pentamethyl-N-propyl-3H-1-benzofuran-5-amine?
The canonical SMILES for 2,2,4,6,7-pentamethyl-N-propyl-3H-1-benzofuran-5-amine is CCCNc1c(C)c(C)c2c(c1C)CC(C)(C)O2.
What is the InChIKey of 2,2,4,6,7-pentamethyl-N-propyl-3H-1-benzofuran-5-amine?
The InChIKey is NJXMKVKFRIOUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-7-8-17-14-10(2)11(3)15-13(12(14)4)9-16(5,6)18-15/h17H,7-9H2,1-6H3.
What are the key properties of 2,2,4,6,7-pentamethyl-N-propyl-3H-1-benzofuran-5-amine?
2,2,4,6,7-pentamethyl-N-propyl-3H-1-benzofuran-5-amine has a molecular weight of 247.38 g/mol, XLogP of 4.15, 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-N-propyl-3H-1-benzofuran-5-amine is sourced from PubChem (CID 10800533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).