N-benzyl-1-(5-bromo-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)ethanamine

C21H26BrNO — CID 91062517

IUPACN-benzyl-1-(5-bromo-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)ethanamine
SMILESCc1c(C)c2c(c(C)c1Br)CC(C)(C(C)NCc1ccccc1)O2
InChIInChI=1S/C21H26BrNO/c1-13-14(2)20-18(15(3)19(13)22)11-21(5,24-20)16(4)23-12-17-9-7-6-8-10-17/h6-10,16,23H,11-12H2,1-5H3
InChIKeyPPNOTVXPPNOKLF-UHFFFAOYSA-N
MW388.35 g/mol
LogP5.25
Rot. Bonds4

About N-benzyl-1-(5-bromo-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)ethanamine

N-benzyl-1-(5-bromo-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)ethanamine (PubChem CID 91062517) has the molecular formula C21H26BrNO and a molecular weight of 388.35 g/mol. Its IUPAC name is N-benzyl-1-(5-bromo-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)ethanamine.

Molecular Properties

Compound NameN-benzyl-1-(5-bromo-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)ethanamine
PubChem CID91062517
Molecular FormulaC21H26BrNO
Molecular Weight388.35 g/mol
Exact Mass387.12
IUPAC NameN-benzyl-1-(5-bromo-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)ethanamine
SMILESCc1c(C)c2c(c(C)c1Br)CC(C)(C(C)NCc1ccccc1)O2
InChIInChI=1S/C21H26BrNO/c1-13-14(2)20-18(15(3)19(13)22)11-21(5,24-20)16(4)23-12-17-9-7-6-8-10-17/h6-10,16,23H,11-12H2,1-5H3
InChIKeyPPNOTVXPPNOKLF-UHFFFAOYSA-N
XLogP5.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.35
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(5-bromo-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)ethanamine?
The IUPAC name of N-benzyl-1-(5-bromo-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)ethanamine (CID 91062517) is N-benzyl-1-(5-bromo-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)ethanamine.
What is the SMILES notation for N-benzyl-1-(5-bromo-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)ethanamine?
The canonical SMILES for N-benzyl-1-(5-bromo-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)ethanamine is Cc1c(C)c2c(c(C)c1Br)CC(C)(C(C)NCc1ccccc1)O2.
What is the InChIKey of N-benzyl-1-(5-bromo-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)ethanamine?
The InChIKey is PPNOTVXPPNOKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO/c1-13-14(2)20-18(15(3)19(13)22)11-21(5,24-20)16(4)23-12-17-9-7-6-8-10-17/h6-10,16,23H,11-12H2,1-5H3.
What are the key properties of N-benzyl-1-(5-bromo-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)ethanamine?
N-benzyl-1-(5-bromo-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)ethanamine has a molecular weight of 388.35 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(5-bromo-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)ethanamine is sourced from PubChem (CID 91062517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).