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

C30H48N2O5 — CID 67043406

IUPAC4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)c1.COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
InChIInChI=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
InChIKeyMSCMCOLVJUAMQR-UHFFFAOYSA-N
MW516.72 g/mol
LogP4.34
Rot. Bonds9

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 Name4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
PubChem CID67043406
Molecular FormulaC30H48N2O5
Molecular Weight516.72 g/mol
Exact Mass516.36
IUPAC Name4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)c1.COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
InChIInChI=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
InChIKeyMSCMCOLVJUAMQR-UHFFFAOYSA-N
XLogP4.34
TPSA105.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.72
LogP ≤ 54.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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).