N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-amine

C16H20BrNOS — CID 115380077

IUPACN-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-amine
SMILESCc1cc2c(o1)CC(C)(C)CC2NCc1sccc1Br
InChIInChI=1S/C16H20BrNOS/c1-10-6-11-13(7-16(2,3)8-14(11)19-10)18-9-15-12(17)4-5-20-15/h4-6,13,18H,7-9H2,1-3H3
InChIKeyCZTSAWHVVIOMNW-UHFFFAOYSA-N
MW354.31 g/mol
LogP5.22
Rot. Bonds3

About N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-amine

N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-amine (PubChem CID 115380077) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-amine
PubChem CID115380077
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-amine
SMILESCc1cc2c(o1)CC(C)(C)CC2NCc1sccc1Br
InChIInChI=1S/C16H20BrNOS/c1-10-6-11-13(7-16(2,3)8-14(11)19-10)18-9-15-12(17)4-5-20-15/h4-6,13,18H,7-9H2,1-3H3
InChIKeyCZTSAWHVVIOMNW-UHFFFAOYSA-N
XLogP5.22
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-amine (CID 115380077) is N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-amine is Cc1cc2c(o1)CC(C)(C)CC2NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-amine?
The InChIKey is CZTSAWHVVIOMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-10-6-11-13(7-16(2,3)8-14(11)19-10)18-9-15-12(17)4-5-20-15/h4-6,13,18H,7-9H2,1-3H3.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-amine?
N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-amine has a molecular weight of 354.31 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-amine is sourced from PubChem (CID 115380077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).