2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol

C36H60N4O2 — CID 138465497

IUPAC2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol
SMILESCc1cc(CN(C)C2CCCCC2N(C)Cc2cc(C)cc(C(C)NCC(C)C)c2O)c(O)c(C(C)NCC(C)C)c1
InChIInChI=1S/C36H60N4O2/c1-23(2)19-37-27(7)31-17-25(5)15-29(35(31)41)21-39(9)33-13-11-12-14-34(33)40(10)22-30-16-26(6)18-32(36(30)42)28(8)38-20-24(3)4/h15-18,23-24,27-28,33-34,37-38,41-42H,11-14,19-22H2,1-10H3
InChIKeyLXEODVXNEWPYRD-UHFFFAOYSA-N
MW580.90 g/mol
LogP7.20
Rot. Bonds14

About 2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol

2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol (PubChem CID 138465497) has the molecular formula C36H60N4O2 and a molecular weight of 580.90 g/mol. Its IUPAC name is 2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol.

Molecular Properties

Compound Name2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol
PubChem CID138465497
Molecular FormulaC36H60N4O2
Molecular Weight580.90 g/mol
Exact Mass580.47
IUPAC Name2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol
SMILESCc1cc(CN(C)C2CCCCC2N(C)Cc2cc(C)cc(C(C)NCC(C)C)c2O)c(O)c(C(C)NCC(C)C)c1
InChIInChI=1S/C36H60N4O2/c1-23(2)19-37-27(7)31-17-25(5)15-29(35(31)41)21-39(9)33-13-11-12-14-34(33)40(10)22-30-16-26(6)18-32(36(30)42)28(8)38-20-24(3)4/h15-18,23-24,27-28,33-34,37-38,41-42H,11-14,19-22H2,1-10H3
InChIKeyLXEODVXNEWPYRD-UHFFFAOYSA-N
XLogP7.20
TPSA71.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.90
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol with MolForge

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Related Compounds

2-(N-ethyl-C-methylcarbonimidoyl)-6-[[[2-[[3-(N-ethyl-C-methylcarbonimidoyl)-2-hydroxy-5-methylphenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methylphenol
CID 138465406
2-[[(2-aminocyclohexyl)-methylamino]methyl]-6-methanimidoyl-4-methylphenol
CID 142273238
2-(cyclopropylmethyl)-4-methyl-6-propan-2-ylphenol;ethane
CID 145399569
4-bromo-2-methyl-6-[[methyl-(2-methylcyclohexyl)amino]methyl]phenol
CID 112621836
2-[1-[[2-(dimethylamino)-4-methylpentyl]amino]ethyl]-4-methylphenol
CID 43504787
2-[1-(2-cyclopentyloxyethylamino)ethyl]-4-methylphenol
CID 55259523
2,4-dibutyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol
CID 130247611
2-N-cyclopropyl-1-N-[1-(2,5-dimethylphenyl)ethyl]-2-N-methylpropane-1,2-diamine
CID 103781596
2-cyclopentyl-4-methyl-6-(2-methylpropyl)phenol
CID 3022613
2-[1-(ethylamino)ethyl]-5-[methyl-(2-methylcyclohexyl)amino]phenol
CID 79590748
2-[2-[1-(ethylamino)ethyl]-N-methylanilino]cyclohexan-1-ol
CID 102632638
2-methyl-N-[1-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 43097444

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol?
The IUPAC name of 2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol (CID 138465497) is 2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol.
What is the SMILES notation for 2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol?
The canonical SMILES for 2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol is Cc1cc(CN(C)C2CCCCC2N(C)Cc2cc(C)cc(C(C)NCC(C)C)c2O)c(O)c(C(C)NCC(C)C)c1.
What is the InChIKey of 2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol?
The InChIKey is LXEODVXNEWPYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N4O2/c1-23(2)19-37-27(7)31-17-25(5)15-29(35(31)41)21-39(9)33-13-11-12-14-34(33)40(10)22-30-16-26(6)18-32(36(30)42)28(8)38-20-24(3)4/h15-18,23-24,27-28,33-34,37-38,41-42H,11-14,19-22H2,1-10H3.
What are the key properties of 2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol?
2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol has a molecular weight of 580.90 g/mol, XLogP of 7.20, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[2-hydroxy-5-methyl-3-[1-(2-methylpropylamino)ethyl]phenyl]methyl-methylamino]cyclohexyl]-methylamino]methyl]-4-methyl-6-[1-(2-methylpropylamino)ethyl]phenol is sourced from PubChem (CID 138465497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).