2,5-bis[amino-(4-tert-butylcyclohexyl)methyl]naphthalene-1,6-diol

C32H50N2O2 — CID 70361471

IUPAC2,5-bis[amino-(4-tert-butylcyclohexyl)methyl]naphthalene-1,6-diol
SMILESCC(C)(C)C1CCC(C(N)c2ccc3c(C(N)C4CCC(C(C)(C)C)CC4)c(O)ccc3c2O)CC1
InChIInChI=1S/C32H50N2O2/c1-31(2,3)21-11-7-19(8-12-21)28(33)25-16-15-23-24(30(25)36)17-18-26(35)27(23)29(34)20-9-13-22(14-10-20)32(4,5)6/h15-22,28-29,35-36H,7-14,33-34H2,1-6H3
InChIKeyIUUNIQBWBPWVML-UHFFFAOYSA-N
MW494.76 g/mol
LogP7.96
Rot. Bonds4

About 2,5-bis[amino-(4-tert-butylcyclohexyl)methyl]naphthalene-1,6-diol

2,5-bis[amino-(4-tert-butylcyclohexyl)methyl]naphthalene-1,6-diol (PubChem CID 70361471) has the molecular formula C32H50N2O2 and a molecular weight of 494.76 g/mol. Its IUPAC name is 2,5-bis[amino-(4-tert-butylcyclohexyl)methyl]naphthalene-1,6-diol.

Molecular Properties

Compound Name2,5-bis[amino-(4-tert-butylcyclohexyl)methyl]naphthalene-1,6-diol
PubChem CID70361471
Molecular FormulaC32H50N2O2
Molecular Weight494.76 g/mol
Exact Mass494.39
IUPAC Name2,5-bis[amino-(4-tert-butylcyclohexyl)methyl]naphthalene-1,6-diol
SMILESCC(C)(C)C1CCC(C(N)c2ccc3c(C(N)C4CCC(C(C)(C)C)CC4)c(O)ccc3c2O)CC1
InChIInChI=1S/C32H50N2O2/c1-31(2,3)21-11-7-19(8-12-21)28(33)25-16-15-23-24(30(25)36)17-18-26(35)27(23)29(34)20-9-13-22(14-10-20)32(4,5)6/h15-22,28-29,35-36H,7-14,33-34H2,1-6H3
InChIKeyIUUNIQBWBPWVML-UHFFFAOYSA-N
XLogP7.96
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 57.96
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[amino-(4-tert-butylcyclohexyl)methyl]naphthalene-1,6-diol?
The IUPAC name of 2,5-bis[amino-(4-tert-butylcyclohexyl)methyl]naphthalene-1,6-diol (CID 70361471) is 2,5-bis[amino-(4-tert-butylcyclohexyl)methyl]naphthalene-1,6-diol.
What is the SMILES notation for 2,5-bis[amino-(4-tert-butylcyclohexyl)methyl]naphthalene-1,6-diol?
The canonical SMILES for 2,5-bis[amino-(4-tert-butylcyclohexyl)methyl]naphthalene-1,6-diol is CC(C)(C)C1CCC(C(N)c2ccc3c(C(N)C4CCC(C(C)(C)C)CC4)c(O)ccc3c2O)CC1.
What is the InChIKey of 2,5-bis[amino-(4-tert-butylcyclohexyl)methyl]naphthalene-1,6-diol?
The InChIKey is IUUNIQBWBPWVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O2/c1-31(2,3)21-11-7-19(8-12-21)28(33)25-16-15-23-24(30(25)36)17-18-26(35)27(23)29(34)20-9-13-22(14-10-20)32(4,5)6/h15-22,28-29,35-36H,7-14,33-34H2,1-6H3.
What are the key properties of 2,5-bis[amino-(4-tert-butylcyclohexyl)methyl]naphthalene-1,6-diol?
2,5-bis[amino-(4-tert-butylcyclohexyl)methyl]naphthalene-1,6-diol has a molecular weight of 494.76 g/mol, XLogP of 7.96, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[amino-(4-tert-butylcyclohexyl)methyl]naphthalene-1,6-diol is sourced from PubChem (CID 70361471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).