4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

C30H48N2O5 — CID 67043406

About 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol (PubChem CID 67043406) has the molecular formula C30H48N2O5 and a molecular weight of 516.72 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
• PubChem CID: 67043406
• Molecular Formula: C30H48N2O5
• Molecular Weight: 516.72 g/mol
• Exact Mass: 516.36
• IUPAC Name: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
• SMILES: CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
• InChI: InChI=1S/C17H27NO2.C13H21NO3/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h7-10,16,19H,4-6,11-13H2,1-3H3;4-6,12,14-17H,7-8H2,1-3H3
• InChIKey: MSCMCOLVJUAMQR-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 105.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.72
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol?

The IUPAC name of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol (CID 67043406) is 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol.

What is the SMILES notation for 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol?

The canonical SMILES for 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol is CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.

What is the InChIKey of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol?

The InChIKey is MSCMCOLVJUAMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.C13H21NO3/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h7-10,16,19H,4-6,11-13H2,1-3H3;4-6,12,14-17H,7-8H2,1-3H3.

What are the key properties of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol?

4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol has a molecular weight of 516.72 g/mol, XLogP of 4.34, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 67043406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).