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

C44H44N2O2 — CID 46217631

IUPAC1-[2-hydroxy-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1c(CNCc2cccc3ccccc23)cc2c(c1-c1c(O)c(CNCc3cccc4ccccc34)cc3c1CCCC3)CCCC2
InChIInChI=1S/C44H44N2O2/c47-43-35(27-45-25-33-17-9-15-29-11-1-5-19-37(29)33)23-31-13-3-7-21-39(31)41(43)42-40-22-8-4-14-32(40)24-36(44(42)48)28-46-26-34-18-10-16-30-12-2-6-20-38(30)34/h1-2,5-6,9-12,15-20,23-24,45-48H,3-4,7-8,13-14,21-22,25-28H2
InChIKeyJRUFJOBHJNMPMP-UHFFFAOYSA-N
MW632.85 g/mol
LogP9.41
Rot. Bonds9

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

1-[2-hydroxy-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 46217631) has the molecular formula C44H44N2O2 and a molecular weight of 632.85 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name1-[2-hydroxy-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID46217631
Molecular FormulaC44H44N2O2
Molecular Weight632.85 g/mol
Exact Mass632.34
IUPAC Name1-[2-hydroxy-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1c(CNCc2cccc3ccccc23)cc2c(c1-c1c(O)c(CNCc3cccc4ccccc34)cc3c1CCCC3)CCCC2
InChIInChI=1S/C44H44N2O2/c47-43-35(27-45-25-33-17-9-15-29-11-1-5-19-37(29)33)23-31-13-3-7-21-39(31)41(43)42-40-22-8-4-14-32(40)24-36(44(42)48)28-46-26-34-18-10-16-30-12-2-6-20-38(30)34/h1-2,5-6,9-12,15-20,23-24,45-48H,3-4,7-8,13-14,21-22,25-28H2
InChIKeyJRUFJOBHJNMPMP-UHFFFAOYSA-N
XLogP9.41
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 59.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 1-[2-hydroxy-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 46217631) is 1-[2-hydroxy-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 1-[2-hydroxy-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 1-[2-hydroxy-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol is Oc1c(CNCc2cccc3ccccc23)cc2c(c1-c1c(O)c(CNCc3cccc4ccccc34)cc3c1CCCC3)CCCC2.
What is the InChIKey of 1-[2-hydroxy-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is JRUFJOBHJNMPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O2/c47-43-35(27-45-25-33-17-9-15-29-11-1-5-19-37(29)33)23-31-13-3-7-21-39(31)41(43)42-40-22-8-4-14-32(40)24-36(44(42)48)28-46-26-34-18-10-16-30-12-2-6-20-38(30)34/h1-2,5-6,9-12,15-20,23-24,45-48H,3-4,7-8,13-14,21-22,25-28H2.
What are the key properties of 1-[2-hydroxy-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
1-[2-hydroxy-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 632.85 g/mol, XLogP of 9.41, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[(naphthalen-1-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 46217631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).