4-N-benzyl-2-thiophen-2-ylbenzene-1,4-diamine

C17H16N2S — CID 175800702

IUPAC4-N-benzyl-2-thiophen-2-ylbenzene-1,4-diamine
SMILESNc1ccc(NCc2ccccc2)cc1-c1cccs1
InChIInChI=1S/C17H16N2S/c18-16-9-8-14(11-15(16)17-7-4-10-20-17)19-12-13-5-2-1-3-6-13/h1-11,19H,12,18H2
InChIKeyCGUMJBXZUNGAAW-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.61
Rot. Bonds4

About 4-N-benzyl-2-thiophen-2-ylbenzene-1,4-diamine

4-N-benzyl-2-thiophen-2-ylbenzene-1,4-diamine (PubChem CID 175800702) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 4-N-benzyl-2-thiophen-2-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-thiophen-2-ylbenzene-1,4-diamine
PubChem CID175800702
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name4-N-benzyl-2-thiophen-2-ylbenzene-1,4-diamine
SMILESNc1ccc(NCc2ccccc2)cc1-c1cccs1
InChIInChI=1S/C17H16N2S/c18-16-9-8-14(11-15(16)17-7-4-10-20-17)19-12-13-5-2-1-3-6-13/h1-11,19H,12,18H2
InChIKeyCGUMJBXZUNGAAW-UHFFFAOYSA-N
XLogP4.61
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-thiophen-2-ylbenzene-1,4-diamine?
The IUPAC name of 4-N-benzyl-2-thiophen-2-ylbenzene-1,4-diamine (CID 175800702) is 4-N-benzyl-2-thiophen-2-ylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-thiophen-2-ylbenzene-1,4-diamine?
The canonical SMILES for 4-N-benzyl-2-thiophen-2-ylbenzene-1,4-diamine is Nc1ccc(NCc2ccccc2)cc1-c1cccs1.
What is the InChIKey of 4-N-benzyl-2-thiophen-2-ylbenzene-1,4-diamine?
The InChIKey is CGUMJBXZUNGAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c18-16-9-8-14(11-15(16)17-7-4-10-20-17)19-12-13-5-2-1-3-6-13/h1-11,19H,12,18H2.
What are the key properties of 4-N-benzyl-2-thiophen-2-ylbenzene-1,4-diamine?
4-N-benzyl-2-thiophen-2-ylbenzene-1,4-diamine has a molecular weight of 280.40 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-thiophen-2-ylbenzene-1,4-diamine is sourced from PubChem (CID 175800702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).