4-ethoxy-2-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol

C16H27NO3 — CID 111467860

IUPAC4-ethoxy-2-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol
SMILESCCOc1ccc(O)c(CNCC(C)(C)CC(C)O)c1
InChIInChI=1S/C16H27NO3/c1-5-20-14-6-7-15(19)13(8-14)10-17-11-16(3,4)9-12(2)18/h6-8,12,17-19H,5,9-11H2,1-4H3
InChIKeyQLJRMYPVULMQLA-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.68
Rot. Bonds8

About 4-ethoxy-2-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol

4-ethoxy-2-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol (PubChem CID 111467860) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-ethoxy-2-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-ethoxy-2-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol
PubChem CID111467860
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name4-ethoxy-2-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol
SMILESCCOc1ccc(O)c(CNCC(C)(C)CC(C)O)c1
InChIInChI=1S/C16H27NO3/c1-5-20-14-6-7-15(19)13(8-14)10-17-11-16(3,4)9-12(2)18/h6-8,12,17-19H,5,9-11H2,1-4H3
InChIKeyQLJRMYPVULMQLA-UHFFFAOYSA-N
XLogP2.68
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-2-[[(2-hydroxy-2,3-dimethylbutyl)amino]methyl]phenol
CID 111118422
4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
CID 115602892
4-ethoxy-2-(propylaminomethyl)phenol;hydrochloride
CID 115602867
4-ethoxy-2-(methylaminomethyl)phenol;hydrochloride
CID 115616005
5-[(4-fluoro-2-methylphenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 111468002
2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol
CID 64929896
5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 111467997
4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol
CID 103460689
4,4-dimethyl-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-ol
CID 111468025
2-[(4-ethoxy-2-methylanilino)methyl]-4-methoxyphenol
CID 60935381
5-ethoxy-2-(1-hydroxyethyl)phenol
CID 152793520
2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-4-methylphenol
CID 103708054

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol?
The IUPAC name of 4-ethoxy-2-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol (CID 111467860) is 4-ethoxy-2-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol.
What is the SMILES notation for 4-ethoxy-2-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol?
The canonical SMILES for 4-ethoxy-2-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol is CCOc1ccc(O)c(CNCC(C)(C)CC(C)O)c1.
What is the InChIKey of 4-ethoxy-2-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol?
The InChIKey is QLJRMYPVULMQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-20-14-6-7-15(19)13(8-14)10-17-11-16(3,4)9-12(2)18/h6-8,12,17-19H,5,9-11H2,1-4H3.
What are the key properties of 4-ethoxy-2-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol?
4-ethoxy-2-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol has a molecular weight of 281.40 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol is sourced from PubChem (CID 111467860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).