3-[(dibutylamino)methyl]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol

C38H60N2O2 — CID 46217208

IUPAC3-[(dibutylamino)methyl]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCCCN(CCCC)Cc1cc2c(c(-c3c(O)c(CN(CCCC)CCCC)cc4c3CCCC4)c1O)CCCC2
InChIInChI=1S/C38H60N2O2/c1-5-9-21-39(22-10-6-2)27-31-25-29-17-13-15-19-33(29)35(37(31)41)36-34-20-16-14-18-30(34)26-32(38(36)42)28-40(23-11-7-3)24-12-8-4/h25-26,41-42H,5-24,27-28H2,1-4H3
InChIKeyPJXQEDWIQBXPPH-UHFFFAOYSA-N
MW576.91 g/mol
LogP9.33
Rot. Bonds17

About 3-[(dibutylamino)methyl]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol

3-[(dibutylamino)methyl]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 46217208) has the molecular formula C38H60N2O2 and a molecular weight of 576.91 g/mol. Its IUPAC name is 3-[(dibutylamino)methyl]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name3-[(dibutylamino)methyl]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID46217208
Molecular FormulaC38H60N2O2
Molecular Weight576.91 g/mol
Exact Mass576.47
IUPAC Name3-[(dibutylamino)methyl]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCCCN(CCCC)Cc1cc2c(c(-c3c(O)c(CN(CCCC)CCCC)cc4c3CCCC4)c1O)CCCC2
InChIInChI=1S/C38H60N2O2/c1-5-9-21-39(22-10-6-2)27-31-25-29-17-13-15-19-33(29)35(37(31)41)36-34-20-16-14-18-30(34)26-32(38(36)42)28-40(23-11-7-3)24-12-8-4/h25-26,41-42H,5-24,27-28H2,1-4H3
InChIKeyPJXQEDWIQBXPPH-UHFFFAOYSA-N
XLogP9.33
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(dibutylamino)methyl]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol 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]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 3-[(dibutylamino)methyl]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 46217208) is 3-[(dibutylamino)methyl]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 3-[(dibutylamino)methyl]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 3-[(dibutylamino)methyl]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol is CCCCN(CCCC)Cc1cc2c(c(-c3c(O)c(CN(CCCC)CCCC)cc4c3CCCC4)c1O)CCCC2.
What is the InChIKey of 3-[(dibutylamino)methyl]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is PJXQEDWIQBXPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N2O2/c1-5-9-21-39(22-10-6-2)27-31-25-29-17-13-15-19-33(29)35(37(31)41)36-34-20-16-14-18-30(34)26-32(38(36)42)28-40(23-11-7-3)24-12-8-4/h25-26,41-42H,5-24,27-28H2,1-4H3.
What are the key properties of 3-[(dibutylamino)methyl]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol?
3-[(dibutylamino)methyl]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 576.91 g/mol, XLogP of 9.33, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dibutylamino)methyl]-1-[3-[(dibutylamino)methyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 46217208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).