5-propoxy-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine

C17H22N2OS — CID 80740009

IUPAC5-propoxy-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NC2CCCc3sccc32)c1
InChIInChI=1S/C17H22N2OS/c1-2-7-20-14-10-12(18)9-13(11-14)19-16-4-3-5-17-15(16)6-8-21-17/h6,8-11,16,19H,2-5,7,18H2,1H3
InChIKeyCSEITYKWDJHVIR-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.61
Rot. Bonds5

About 5-propoxy-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine

5-propoxy-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine (PubChem CID 80740009) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 5-propoxy-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-propoxy-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine
PubChem CID80740009
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name5-propoxy-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NC2CCCc3sccc32)c1
InChIInChI=1S/C17H22N2OS/c1-2-7-20-14-10-12(18)9-13(11-14)19-16-4-3-5-17-15(16)6-8-21-17/h6,8-11,16,19H,2-5,7,18H2,1H3
InChIKeyCSEITYKWDJHVIR-UHFFFAOYSA-N
XLogP4.61
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propoxy-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine?
The IUPAC name of 5-propoxy-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine (CID 80740009) is 5-propoxy-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine.
What is the SMILES notation for 5-propoxy-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine?
The canonical SMILES for 5-propoxy-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine is CCCOc1cc(N)cc(NC2CCCc3sccc32)c1.
What is the InChIKey of 5-propoxy-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine?
The InChIKey is CSEITYKWDJHVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-2-7-20-14-10-12(18)9-13(11-14)19-16-4-3-5-17-15(16)6-8-21-17/h6,8-11,16,19H,2-5,7,18H2,1H3.
What are the key properties of 5-propoxy-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine?
5-propoxy-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine has a molecular weight of 302.44 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propoxy-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 80740009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).