2-N-[[4-(2-phenylethynyl)phenyl]methyl]naphthalene-1,2-diamine

C25H20N2 — CID 140734856

IUPAC2-N-[[4-(2-phenylethynyl)phenyl]methyl]naphthalene-1,2-diamine
SMILESNc1c(NCc2ccc(C#Cc3ccccc3)cc2)ccc2ccccc12
InChIInChI=1S/C25H20N2/c26-25-23-9-5-4-8-22(23)16-17-24(25)27-18-21-14-12-20(13-15-21)11-10-19-6-2-1-3-7-19/h1-9,12-17,27H,18,26H2
InChIKeyKTXLRWLWSHMOKR-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.43
Rot. Bonds3

About 2-N-[[4-(2-phenylethynyl)phenyl]methyl]naphthalene-1,2-diamine

2-N-[[4-(2-phenylethynyl)phenyl]methyl]naphthalene-1,2-diamine (PubChem CID 140734856) has the molecular formula C25H20N2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-N-[[4-(2-phenylethynyl)phenyl]methyl]naphthalene-1,2-diamine.

Molecular Properties

Compound Name2-N-[[4-(2-phenylethynyl)phenyl]methyl]naphthalene-1,2-diamine
PubChem CID140734856
Molecular FormulaC25H20N2
Molecular Weight348.45 g/mol
Exact Mass348.16
IUPAC Name2-N-[[4-(2-phenylethynyl)phenyl]methyl]naphthalene-1,2-diamine
SMILESNc1c(NCc2ccc(C#Cc3ccccc3)cc2)ccc2ccccc12
InChIInChI=1S/C25H20N2/c26-25-23-9-5-4-8-22(23)16-17-24(25)27-18-21-14-12-20(13-15-21)11-10-19-6-2-1-3-7-19/h1-9,12-17,27H,18,26H2
InChIKeyKTXLRWLWSHMOKR-UHFFFAOYSA-N
XLogP5.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(2-phenylethynyl)phenyl]methyl]naphthalene-1,2-diamine?
The IUPAC name of 2-N-[[4-(2-phenylethynyl)phenyl]methyl]naphthalene-1,2-diamine (CID 140734856) is 2-N-[[4-(2-phenylethynyl)phenyl]methyl]naphthalene-1,2-diamine.
What is the SMILES notation for 2-N-[[4-(2-phenylethynyl)phenyl]methyl]naphthalene-1,2-diamine?
The canonical SMILES for 2-N-[[4-(2-phenylethynyl)phenyl]methyl]naphthalene-1,2-diamine is Nc1c(NCc2ccc(C#Cc3ccccc3)cc2)ccc2ccccc12.
What is the InChIKey of 2-N-[[4-(2-phenylethynyl)phenyl]methyl]naphthalene-1,2-diamine?
The InChIKey is KTXLRWLWSHMOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2/c26-25-23-9-5-4-8-22(23)16-17-24(25)27-18-21-14-12-20(13-15-21)11-10-19-6-2-1-3-7-19/h1-9,12-17,27H,18,26H2.
What are the key properties of 2-N-[[4-(2-phenylethynyl)phenyl]methyl]naphthalene-1,2-diamine?
2-N-[[4-(2-phenylethynyl)phenyl]methyl]naphthalene-1,2-diamine has a molecular weight of 348.45 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(2-phenylethynyl)phenyl]methyl]naphthalene-1,2-diamine is sourced from PubChem (CID 140734856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).