4-[1-(2,2-dimethoxyethylamino)propyl]phenol

C13H21NO3 — CID 54921747

IUPAC4-[1-(2,2-dimethoxyethylamino)propyl]phenol
SMILESCCC(NCC(OC)OC)c1ccc(O)cc1
InChIInChI=1S/C13H21NO3/c1-4-12(14-9-13(16-2)17-3)10-5-7-11(15)8-6-10/h5-8,12-15H,4,9H2,1-3H3
InChIKeyRRJPKZIBOMKTRO-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.05
Rot. Bonds7

About 4-[1-(2,2-dimethoxyethylamino)propyl]phenol

4-[1-(2,2-dimethoxyethylamino)propyl]phenol (PubChem CID 54921747) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[1-(2,2-dimethoxyethylamino)propyl]phenol.

Molecular Properties

Compound Name4-[1-(2,2-dimethoxyethylamino)propyl]phenol
PubChem CID54921747
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[1-(2,2-dimethoxyethylamino)propyl]phenol
SMILESCCC(NCC(OC)OC)c1ccc(O)cc1
InChIInChI=1S/C13H21NO3/c1-4-12(14-9-13(16-2)17-3)10-5-7-11(15)8-6-10/h5-8,12-15H,4,9H2,1-3H3
InChIKeyRRJPKZIBOMKTRO-UHFFFAOYSA-N
XLogP2.05
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R)-N-(2,2-dimethoxyethyl)-1-phenylpropan-1-amine
CID 93314160
4-[1-[2-(dimethylamino)propylamino]propyl]phenol
CID 54913241
4-[1-[(2-hydroxy-2-phenylethyl)amino]propyl]phenol
CID 43499212
4-[1-[(4-ethylphenyl)methylamino]propyl]phenol
CID 106899400
1-(4-bromophenyl)-N-(2,2-diethoxyethyl)propan-1-amine
CID 79548028
1-[1-(4-methoxyphenyl)propylamino]propan-2-ol
CID 43499339
4-[1-(2,2-dimethylhydrazinyl)propyl]phenol
CID 83005849
4-[1-[(2-ethylphenyl)methylamino]propyl]phenol
CID 64680918
4-[1-[1-(4-methoxyphenyl)propylamino]ethyl]phenol
CID 43720375
2-[1-(4-hydroxyphenyl)propylamino]ethylurea
CID 83110517
4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol
CID 106427128
4-[1-(2-methylpropoxyamino)propyl]phenol
CID 82710260

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-dimethoxyethylamino)propyl]phenol?
The IUPAC name of 4-[1-(2,2-dimethoxyethylamino)propyl]phenol (CID 54921747) is 4-[1-(2,2-dimethoxyethylamino)propyl]phenol.
What is the SMILES notation for 4-[1-(2,2-dimethoxyethylamino)propyl]phenol?
The canonical SMILES for 4-[1-(2,2-dimethoxyethylamino)propyl]phenol is CCC(NCC(OC)OC)c1ccc(O)cc1.
What is the InChIKey of 4-[1-(2,2-dimethoxyethylamino)propyl]phenol?
The InChIKey is RRJPKZIBOMKTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-12(14-9-13(16-2)17-3)10-5-7-11(15)8-6-10/h5-8,12-15H,4,9H2,1-3H3.
What are the key properties of 4-[1-(2,2-dimethoxyethylamino)propyl]phenol?
4-[1-(2,2-dimethoxyethylamino)propyl]phenol has a molecular weight of 239.31 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-dimethoxyethylamino)propyl]phenol is sourced from PubChem (CID 54921747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).