pentacen-2-ylmethanamine

C23H17N — CID 162482734

IUPACpentacen-2-ylmethanamine
SMILESNCc1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1
InChIInChI=1S/C23H17N/c24-14-15-5-6-18-10-22-12-20-8-16-3-1-2-4-17(16)9-21(20)13-23(22)11-19(18)7-15/h1-13H,14,24H2
InChIKeyZHCUHLXJZVYMOC-UHFFFAOYSA-N
MW307.40 g/mol
LogP5.76
Rot. Bonds1

About pentacen-2-ylmethanamine

pentacen-2-ylmethanamine (PubChem CID 162482734) has the molecular formula C23H17N and a molecular weight of 307.40 g/mol. Its IUPAC name is pentacen-2-ylmethanamine.

Molecular Properties

Compound Namepentacen-2-ylmethanamine
PubChem CID162482734
Molecular FormulaC23H17N
Molecular Weight307.40 g/mol
Exact Mass307.14
IUPAC Namepentacen-2-ylmethanamine
SMILESNCc1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1
InChIInChI=1S/C23H17N/c24-14-15-5-6-18-10-22-12-20-8-16-3-1-2-4-17(16)9-21(20)13-23(22)11-19(18)7-15/h1-13H,14,24H2
InChIKeyZHCUHLXJZVYMOC-UHFFFAOYSA-N
XLogP5.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.40
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentacen-2-ylmethanamine?
The IUPAC name of pentacen-2-ylmethanamine (CID 162482734) is pentacen-2-ylmethanamine.
What is the SMILES notation for pentacen-2-ylmethanamine?
The canonical SMILES for pentacen-2-ylmethanamine is NCc1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1.
What is the InChIKey of pentacen-2-ylmethanamine?
The InChIKey is ZHCUHLXJZVYMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N/c24-14-15-5-6-18-10-22-12-20-8-16-3-1-2-4-17(16)9-21(20)13-23(22)11-19(18)7-15/h1-13H,14,24H2.
What are the key properties of pentacen-2-ylmethanamine?
pentacen-2-ylmethanamine has a molecular weight of 307.40 g/mol, XLogP of 5.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentacen-2-ylmethanamine is sourced from PubChem (CID 162482734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).