2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride

C21H26ClNO — CID 90669723

IUPAC2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride
SMILESCCCCCNCC(O)c1cc2ccccc2c2ccccc12.Cl
InChIInChI=1S/C21H25NO.ClH/c1-2-3-8-13-22-15-21(23)20-14-16-9-4-5-10-17(16)18-11-6-7-12-19(18)20;/h4-7,9-12,14,21-23H,2-3,8,13,15H2,1H3;1H
InChIKeyFOVDLFBZKPCHCA-UHFFFAOYSA-N
MW343.90 g/mol
LogP5.23
Rot. Bonds7

About 2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride

2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride (PubChem CID 90669723) has the molecular formula C21H26ClNO and a molecular weight of 343.90 g/mol. Its IUPAC name is 2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride.

Molecular Properties

Compound Name2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride
PubChem CID90669723
Molecular FormulaC21H26ClNO
Molecular Weight343.90 g/mol
Exact Mass343.17
IUPAC Name2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride
SMILESCCCCCNCC(O)c1cc2ccccc2c2ccccc12.Cl
InChIInChI=1S/C21H25NO.ClH/c1-2-3-8-13-22-15-21(23)20-14-16-9-4-5-10-17(16)18-11-6-7-12-19(18)20;/h4-7,9-12,14,21-23H,2-3,8,13,15H2,1H3;1H
InChIKeyFOVDLFBZKPCHCA-UHFFFAOYSA-N
XLogP5.23
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.90
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride?
The IUPAC name of 2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride (CID 90669723) is 2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride.
What is the SMILES notation for 2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride?
The canonical SMILES for 2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride is CCCCCNCC(O)c1cc2ccccc2c2ccccc12.Cl.
What is the InChIKey of 2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride?
The InChIKey is FOVDLFBZKPCHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO.ClH/c1-2-3-8-13-22-15-21(23)20-14-16-9-4-5-10-17(16)18-11-6-7-12-19(18)20;/h4-7,9-12,14,21-23H,2-3,8,13,15H2,1H3;1H.
What are the key properties of 2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride?
2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride has a molecular weight of 343.90 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride is sourced from PubChem (CID 90669723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).