2-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]-4-methylphenol

C18H29NO2 — CID 65115152

IUPAC2-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)NCC2(O)CCC(C)(C)CC2)c1
InChIInChI=1S/C18H29NO2/c1-13-5-6-16(20)15(11-13)14(2)19-12-18(21)9-7-17(3,4)8-10-18/h5-6,11,14,19-21H,7-10,12H2,1-4H3
InChIKeyLNIYLOIMUMWYAH-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.68
Rot. Bonds4

About 2-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]-4-methylphenol

2-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]-4-methylphenol (PubChem CID 65115152) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]-4-methylphenol.

Molecular Properties

Compound Name2-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]-4-methylphenol
PubChem CID65115152
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name2-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)NCC2(O)CCC(C)(C)CC2)c1
InChIInChI=1S/C18H29NO2/c1-13-5-6-16(20)15(11-13)14(2)19-12-18(21)9-7-17(3,4)8-10-18/h5-6,11,14,19-21H,7-10,12H2,1-4H3
InChIKeyLNIYLOIMUMWYAH-UHFFFAOYSA-N
XLogP3.68
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[1-[(1-methylcyclobutyl)methylamino]ethyl]phenol
CID 104583343
2-[1-[(1-hydroxy-3-methylcyclohexyl)methylamino]ethyl]-4-methylphenol
CID 65117008
4-methyl-2-[1-[(1-methylsulfanylcyclopropyl)methylamino]ethyl]phenol
CID 107270122
2-[1-[(1-hydroxycyclobutyl)methylamino]ethyl]-5-methylphenol
CID 104582377
2-[1-[(1-hydroxycyclohexyl)methylamino]ethyl]-5-methylphenol
CID 65107647
4-[[1-(2,5-dimethylphenyl)ethylamino]methyl]oxan-4-ol
CID 81131119
1-[[1-(2,4-dimethylphenyl)ethylamino]methyl]cycloheptan-1-ol
CID 65122847
1-[[1-(5-bromo-2-fluorophenyl)ethylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 82963406
2-[1-[(1-hydroxycyclopentyl)methylamino]ethyl]-4-methoxyphenol
CID 65107155
2-[1-[(1-hydroxy-4-methylcyclohexyl)methylamino]ethyl]-4-methoxyphenol
CID 65115330
4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol
CID 104582454
4,4-dimethyl-1-[(1-thiophen-2-ylethylamino)methyl]cyclohexan-1-ol
CID 65116662

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]-4-methylphenol?
The IUPAC name of 2-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]-4-methylphenol (CID 65115152) is 2-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]-4-methylphenol.
What is the SMILES notation for 2-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]-4-methylphenol?
The canonical SMILES for 2-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]-4-methylphenol is Cc1ccc(O)c(C(C)NCC2(O)CCC(C)(C)CC2)c1.
What is the InChIKey of 2-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]-4-methylphenol?
The InChIKey is LNIYLOIMUMWYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13-5-6-16(20)15(11-13)14(2)19-12-18(21)9-7-17(3,4)8-10-18/h5-6,11,14,19-21H,7-10,12H2,1-4H3.
What are the key properties of 2-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]-4-methylphenol?
2-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]-4-methylphenol has a molecular weight of 291.44 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]-4-methylphenol is sourced from PubChem (CID 65115152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).