3-[(dibutylamino)methyl]naphthalen-2-ol;hydrochloride

C19H28ClNO — CID 44531452

IUPAC3-[(dibutylamino)methyl]naphthalen-2-ol;hydrochloride
SMILESCCCCN(CCCC)Cc1cc2ccccc2cc1O.Cl
InChIInChI=1S/C19H27NO.ClH/c1-3-5-11-20(12-6-4-2)15-18-13-16-9-7-8-10-17(16)14-19(18)21;/h7-10,13-14,21H,3-6,11-12,15H2,1-2H3;1H
InChIKeyHOHDXVNNZNNSMB-UHFFFAOYSA-N
MW321.89 g/mol
LogP5.37
Rot. Bonds8

About 3-[(dibutylamino)methyl]naphthalen-2-ol;hydrochloride

3-[(dibutylamino)methyl]naphthalen-2-ol;hydrochloride (PubChem CID 44531452) has the molecular formula C19H28ClNO and a molecular weight of 321.89 g/mol. Its IUPAC name is 3-[(dibutylamino)methyl]naphthalen-2-ol;hydrochloride.

Molecular Properties

Compound Name3-[(dibutylamino)methyl]naphthalen-2-ol;hydrochloride
PubChem CID44531452
Molecular FormulaC19H28ClNO
Molecular Weight321.89 g/mol
Exact Mass321.19
IUPAC Name3-[(dibutylamino)methyl]naphthalen-2-ol;hydrochloride
SMILESCCCCN(CCCC)Cc1cc2ccccc2cc1O.Cl
InChIInChI=1S/C19H27NO.ClH/c1-3-5-11-20(12-6-4-2)15-18-13-16-9-7-8-10-17(16)14-19(18)21;/h7-10,13-14,21H,3-6,11-12,15H2,1-2H3;1H
InChIKeyHOHDXVNNZNNSMB-UHFFFAOYSA-N
XLogP5.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.89
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-[(dibutylamino)methyl]naphthalen-2-ol;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 3-[(dibutylamino)methyl]naphthalen-2-ol;hydrochloride?
The IUPAC name of 3-[(dibutylamino)methyl]naphthalen-2-ol;hydrochloride (CID 44531452) is 3-[(dibutylamino)methyl]naphthalen-2-ol;hydrochloride.
What is the SMILES notation for 3-[(dibutylamino)methyl]naphthalen-2-ol;hydrochloride?
The canonical SMILES for 3-[(dibutylamino)methyl]naphthalen-2-ol;hydrochloride is CCCCN(CCCC)Cc1cc2ccccc2cc1O.Cl.
What is the InChIKey of 3-[(dibutylamino)methyl]naphthalen-2-ol;hydrochloride?
The InChIKey is HOHDXVNNZNNSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO.ClH/c1-3-5-11-20(12-6-4-2)15-18-13-16-9-7-8-10-17(16)14-19(18)21;/h7-10,13-14,21H,3-6,11-12,15H2,1-2H3;1H.
What are the key properties of 3-[(dibutylamino)methyl]naphthalen-2-ol;hydrochloride?
3-[(dibutylamino)methyl]naphthalen-2-ol;hydrochloride has a molecular weight of 321.89 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dibutylamino)methyl]naphthalen-2-ol;hydrochloride is sourced from PubChem (CID 44531452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).