3,4-bis[2-(aminomethyl)-5-cyclohexyl-4-hydroxyphenyl]benzene-1,2-diol

C32H40N2O4 — CID 174924795

IUPAC3,4-bis[2-(aminomethyl)-5-cyclohexyl-4-hydroxyphenyl]benzene-1,2-diol
SMILESNCc1cc(O)c(C2CCCCC2)cc1-c1ccc(O)c(O)c1-c1cc(C2CCCCC2)c(O)cc1CN
InChIInChI=1S/C32H40N2O4/c33-17-21-13-29(36)25(19-7-3-1-4-8-19)15-24(21)23-11-12-28(35)32(38)31(23)27-16-26(20-9-5-2-6-10-20)30(37)14-22(27)18-34/h11-16,19-20,35-38H,1-10,17-18,33-34H2
InChIKeyGNZUTDVQUBDONZ-UHFFFAOYSA-N
MW516.68 g/mol
LogP6.86
Rot. Bonds6

About 3,4-bis[2-(aminomethyl)-5-cyclohexyl-4-hydroxyphenyl]benzene-1,2-diol

3,4-bis[2-(aminomethyl)-5-cyclohexyl-4-hydroxyphenyl]benzene-1,2-diol (PubChem CID 174924795) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is 3,4-bis[2-(aminomethyl)-5-cyclohexyl-4-hydroxyphenyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,4-bis[2-(aminomethyl)-5-cyclohexyl-4-hydroxyphenyl]benzene-1,2-diol
PubChem CID174924795
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name3,4-bis[2-(aminomethyl)-5-cyclohexyl-4-hydroxyphenyl]benzene-1,2-diol
SMILESNCc1cc(O)c(C2CCCCC2)cc1-c1ccc(O)c(O)c1-c1cc(C2CCCCC2)c(O)cc1CN
InChIInChI=1S/C32H40N2O4/c33-17-21-13-29(36)25(19-7-3-1-4-8-19)15-24(21)23-11-12-28(35)32(38)31(23)27-16-26(20-9-5-2-6-10-20)30(37)14-22(27)18-34/h11-16,19-20,35-38H,1-10,17-18,33-34H2
InChIKeyGNZUTDVQUBDONZ-UHFFFAOYSA-N
XLogP6.86
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 56.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3,4-bis[2-(aminomethyl)-5-cyclohexyl-4-hydroxyphenyl]benzene-1,2-diol 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 3,4-bis[2-(aminomethyl)-5-cyclohexyl-4-hydroxyphenyl]benzene-1,2-diol?
The IUPAC name of 3,4-bis[2-(aminomethyl)-5-cyclohexyl-4-hydroxyphenyl]benzene-1,2-diol (CID 174924795) is 3,4-bis[2-(aminomethyl)-5-cyclohexyl-4-hydroxyphenyl]benzene-1,2-diol.
What is the SMILES notation for 3,4-bis[2-(aminomethyl)-5-cyclohexyl-4-hydroxyphenyl]benzene-1,2-diol?
The canonical SMILES for 3,4-bis[2-(aminomethyl)-5-cyclohexyl-4-hydroxyphenyl]benzene-1,2-diol is NCc1cc(O)c(C2CCCCC2)cc1-c1ccc(O)c(O)c1-c1cc(C2CCCCC2)c(O)cc1CN.
What is the InChIKey of 3,4-bis[2-(aminomethyl)-5-cyclohexyl-4-hydroxyphenyl]benzene-1,2-diol?
The InChIKey is GNZUTDVQUBDONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4/c33-17-21-13-29(36)25(19-7-3-1-4-8-19)15-24(21)23-11-12-28(35)32(38)31(23)27-16-26(20-9-5-2-6-10-20)30(37)14-22(27)18-34/h11-16,19-20,35-38H,1-10,17-18,33-34H2.
What are the key properties of 3,4-bis[2-(aminomethyl)-5-cyclohexyl-4-hydroxyphenyl]benzene-1,2-diol?
3,4-bis[2-(aminomethyl)-5-cyclohexyl-4-hydroxyphenyl]benzene-1,2-diol has a molecular weight of 516.68 g/mol, XLogP of 6.86, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[2-(aminomethyl)-5-cyclohexyl-4-hydroxyphenyl]benzene-1,2-diol is sourced from PubChem (CID 174924795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).