2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H20BrNOS — CID 82010961

IUPAC2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCCOc1ccc(NC2CCCc3sc(Br)cc32)cc1
InChIInChI=1S/C17H20BrNOS/c1-2-10-20-13-8-6-12(7-9-13)19-15-4-3-5-16-14(15)11-17(18)21-16/h6-9,11,15,19H,2-5,10H2,1H3
InChIKeyHMKNOSBTMCHVAE-UHFFFAOYSA-N
MW366.32 g/mol
LogP5.79
Rot. Bonds5

About 2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82010961) has the molecular formula C17H20BrNOS and a molecular weight of 366.32 g/mol. Its IUPAC name is 2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82010961
Molecular FormulaC17H20BrNOS
Molecular Weight366.32 g/mol
Exact Mass365.04
IUPAC Name2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCCOc1ccc(NC2CCCc3sc(Br)cc32)cc1
InChIInChI=1S/C17H20BrNOS/c1-2-10-20-13-8-6-12(7-9-13)19-15-4-3-5-16-14(15)11-17(18)21-16/h6-9,11,15,19H,2-5,10H2,1H3
InChIKeyHMKNOSBTMCHVAE-UHFFFAOYSA-N
XLogP5.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.32
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82010961) is 2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CCCOc1ccc(NC2CCCc3sc(Br)cc32)cc1.
What is the InChIKey of 2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is HMKNOSBTMCHVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNOS/c1-2-10-20-13-8-6-12(7-9-13)19-15-4-3-5-16-14(15)11-17(18)21-16/h6-9,11,15,19H,2-5,10H2,1H3.
What are the key properties of 2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 366.32 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82010961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).