4-[[3-(4-bromophenyl)-2-methyl-1-benzothiophen-6-yl]oxy]butan-1-amine

C19H20BrNOS — CID 22313932

IUPAC4-[[3-(4-bromophenyl)-2-methyl-1-benzothiophen-6-yl]oxy]butan-1-amine
SMILESCc1sc2cc(OCCCCN)ccc2c1-c1ccc(Br)cc1
InChIInChI=1S/C19H20BrNOS/c1-13-19(14-4-6-15(20)7-5-14)17-9-8-16(12-18(17)23-13)22-11-3-2-10-21/h4-9,12H,2-3,10-11,21H2,1H3
InChIKeyVUIZWRNOJFTDIT-UHFFFAOYSA-N
MW390.35 g/mol
LogP5.76
Rot. Bonds6

About 4-[[3-(4-bromophenyl)-2-methyl-1-benzothiophen-6-yl]oxy]butan-1-amine

4-[[3-(4-bromophenyl)-2-methyl-1-benzothiophen-6-yl]oxy]butan-1-amine (PubChem CID 22313932) has the molecular formula C19H20BrNOS and a molecular weight of 390.35 g/mol. Its IUPAC name is 4-[[3-(4-bromophenyl)-2-methyl-1-benzothiophen-6-yl]oxy]butan-1-amine.

Molecular Properties

Compound Name4-[[3-(4-bromophenyl)-2-methyl-1-benzothiophen-6-yl]oxy]butan-1-amine
PubChem CID22313932
Molecular FormulaC19H20BrNOS
Molecular Weight390.35 g/mol
Exact Mass389.04
IUPAC Name4-[[3-(4-bromophenyl)-2-methyl-1-benzothiophen-6-yl]oxy]butan-1-amine
SMILESCc1sc2cc(OCCCCN)ccc2c1-c1ccc(Br)cc1
InChIInChI=1S/C19H20BrNOS/c1-13-19(14-4-6-15(20)7-5-14)17-9-8-16(12-18(17)23-13)22-11-3-2-10-21/h4-9,12H,2-3,10-11,21H2,1H3
InChIKeyVUIZWRNOJFTDIT-UHFFFAOYSA-N
XLogP5.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-bromophenyl)-2-methyl-1-benzothiophen-6-yl]oxy]butan-1-amine?
The IUPAC name of 4-[[3-(4-bromophenyl)-2-methyl-1-benzothiophen-6-yl]oxy]butan-1-amine (CID 22313932) is 4-[[3-(4-bromophenyl)-2-methyl-1-benzothiophen-6-yl]oxy]butan-1-amine.
What is the SMILES notation for 4-[[3-(4-bromophenyl)-2-methyl-1-benzothiophen-6-yl]oxy]butan-1-amine?
The canonical SMILES for 4-[[3-(4-bromophenyl)-2-methyl-1-benzothiophen-6-yl]oxy]butan-1-amine is Cc1sc2cc(OCCCCN)ccc2c1-c1ccc(Br)cc1.
What is the InChIKey of 4-[[3-(4-bromophenyl)-2-methyl-1-benzothiophen-6-yl]oxy]butan-1-amine?
The InChIKey is VUIZWRNOJFTDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNOS/c1-13-19(14-4-6-15(20)7-5-14)17-9-8-16(12-18(17)23-13)22-11-3-2-10-21/h4-9,12H,2-3,10-11,21H2,1H3.
What are the key properties of 4-[[3-(4-bromophenyl)-2-methyl-1-benzothiophen-6-yl]oxy]butan-1-amine?
4-[[3-(4-bromophenyl)-2-methyl-1-benzothiophen-6-yl]oxy]butan-1-amine has a molecular weight of 390.35 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-bromophenyl)-2-methyl-1-benzothiophen-6-yl]oxy]butan-1-amine is sourced from PubChem (CID 22313932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).