3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine

C17H16N2S — CID 91804343

IUPAC3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine
SMILESNc1cccc(NCc2ccc(-c3ccccc3)s2)c1
InChIInChI=1S/C17H16N2S/c18-14-7-4-8-15(11-14)19-12-16-9-10-17(20-16)13-5-2-1-3-6-13/h1-11,19H,12,18H2
InChIKeyRMUOZOWSHXAEEA-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.61
Rot. Bonds4

About 3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine

3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine (PubChem CID 91804343) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine
PubChem CID91804343
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine
SMILESNc1cccc(NCc2ccc(-c3ccccc3)s2)c1
InChIInChI=1S/C17H16N2S/c18-14-7-4-8-15(11-14)19-12-16-9-10-17(20-16)13-5-2-1-3-6-13/h1-11,19H,12,18H2
InChIKeyRMUOZOWSHXAEEA-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 3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine?
The IUPAC name of 3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine (CID 91804343) is 3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine is Nc1cccc(NCc2ccc(-c3ccccc3)s2)c1.
What is the InChIKey of 3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine?
The InChIKey is RMUOZOWSHXAEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c18-14-7-4-8-15(11-14)19-12-16-9-10-17(20-16)13-5-2-1-3-6-13/h1-11,19H,12,18H2.
What are the key properties of 3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine?
3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-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 3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 91804343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).