2,5-bis[[(2-methylcyclopentyl)amino]methyl]naphthalene-1,6-diol;dihydrochloride

C24H36Cl2N2O2 — CID 23052256

IUPAC2,5-bis[[(2-methylcyclopentyl)amino]methyl]naphthalene-1,6-diol;dihydrochloride
SMILESCC1CCCC1NCc1ccc2c(CNC3CCCC3C)c(O)ccc2c1O.Cl.Cl
InChIInChI=1S/C24H34N2O2.2ClH/c1-15-5-3-7-21(15)25-13-17-9-10-18-19(24(17)28)11-12-23(27)20(18)14-26-22-8-4-6-16(22)2;;/h9-12,15-16,21-22,25-28H,3-8,13-14H2,1-2H3;2*1H
InChIKeyDERMZVBTNNZZFV-UHFFFAOYSA-N
MW455.47 g/mol
LogP5.65
Rot. Bonds6

About 2,5-bis[[(2-methylcyclopentyl)amino]methyl]naphthalene-1,6-diol;dihydrochloride

2,5-bis[[(2-methylcyclopentyl)amino]methyl]naphthalene-1,6-diol;dihydrochloride (PubChem CID 23052256) has the molecular formula C24H36Cl2N2O2 and a molecular weight of 455.47 g/mol. Its IUPAC name is 2,5-bis[[(2-methylcyclopentyl)amino]methyl]naphthalene-1,6-diol;dihydrochloride.

Molecular Properties

Compound Name2,5-bis[[(2-methylcyclopentyl)amino]methyl]naphthalene-1,6-diol;dihydrochloride
PubChem CID23052256
Molecular FormulaC24H36Cl2N2O2
Molecular Weight455.47 g/mol
Exact Mass454.22
IUPAC Name2,5-bis[[(2-methylcyclopentyl)amino]methyl]naphthalene-1,6-diol;dihydrochloride
SMILESCC1CCCC1NCc1ccc2c(CNC3CCCC3C)c(O)ccc2c1O.Cl.Cl
InChIInChI=1S/C24H34N2O2.2ClH/c1-15-5-3-7-21(15)25-13-17-9-10-18-19(24(17)28)11-12-23(27)20(18)14-26-22-8-4-6-16(22)2;;/h9-12,15-16,21-22,25-28H,3-8,13-14H2,1-2H3;2*1H
InChIKeyDERMZVBTNNZZFV-UHFFFAOYSA-N
XLogP5.65
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.65
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 2,5-bis[[(2-methylcyclopentyl)amino]methyl]naphthalene-1,6-diol;dihydrochloride?
The IUPAC name of 2,5-bis[[(2-methylcyclopentyl)amino]methyl]naphthalene-1,6-diol;dihydrochloride (CID 23052256) is 2,5-bis[[(2-methylcyclopentyl)amino]methyl]naphthalene-1,6-diol;dihydrochloride.
What is the SMILES notation for 2,5-bis[[(2-methylcyclopentyl)amino]methyl]naphthalene-1,6-diol;dihydrochloride?
The canonical SMILES for 2,5-bis[[(2-methylcyclopentyl)amino]methyl]naphthalene-1,6-diol;dihydrochloride is CC1CCCC1NCc1ccc2c(CNC3CCCC3C)c(O)ccc2c1O.Cl.Cl.
What is the InChIKey of 2,5-bis[[(2-methylcyclopentyl)amino]methyl]naphthalene-1,6-diol;dihydrochloride?
The InChIKey is DERMZVBTNNZZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2.2ClH/c1-15-5-3-7-21(15)25-13-17-9-10-18-19(24(17)28)11-12-23(27)20(18)14-26-22-8-4-6-16(22)2;;/h9-12,15-16,21-22,25-28H,3-8,13-14H2,1-2H3;2*1H.
What are the key properties of 2,5-bis[[(2-methylcyclopentyl)amino]methyl]naphthalene-1,6-diol;dihydrochloride?
2,5-bis[[(2-methylcyclopentyl)amino]methyl]naphthalene-1,6-diol;dihydrochloride has a molecular weight of 455.47 g/mol, XLogP of 5.65, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[[(2-methylcyclopentyl)amino]methyl]naphthalene-1,6-diol;dihydrochloride is sourced from PubChem (CID 23052256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).