3-[1-(2,2-dimethoxyethylamino)ethyl]phenol

C12H19NO3 — CID 60816650

IUPAC3-[1-(2,2-dimethoxyethylamino)ethyl]phenol
SMILESCOC(CNC(C)c1cccc(O)c1)OC
InChIInChI=1S/C12H19NO3/c1-9(13-8-12(15-2)16-3)10-5-4-6-11(14)7-10/h4-7,9,12-14H,8H2,1-3H3
InChIKeyZLFDHQKTUHQIHV-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.66
Rot. Bonds6

About 3-[1-(2,2-dimethoxyethylamino)ethyl]phenol

3-[1-(2,2-dimethoxyethylamino)ethyl]phenol (PubChem CID 60816650) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[1-(2,2-dimethoxyethylamino)ethyl]phenol.

Molecular Properties

Compound Name3-[1-(2,2-dimethoxyethylamino)ethyl]phenol
PubChem CID60816650
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[1-(2,2-dimethoxyethylamino)ethyl]phenol
SMILESCOC(CNC(C)c1cccc(O)c1)OC
InChIInChI=1S/C12H19NO3/c1-9(13-8-12(15-2)16-3)10-5-4-6-11(14)7-10/h4-7,9,12-14H,8H2,1-3H3
InChIKeyZLFDHQKTUHQIHV-UHFFFAOYSA-N
XLogP1.66
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.66
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

N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine
CID 81366163
3-[1-(2,2-difluoroethylamino)ethyl]phenol
CID 115405831
3-[1-(2,3,3-trimethylbutylamino)ethyl]phenol
CID 83141752
3-[1-(2-methylpentylamino)ethyl]phenol
CID 43748423
3-[1-(cyclobutylmethylamino)ethyl]phenol
CID 43298395
3-[1-(hydroxyamino)ethyl]phenol
CID 82684421
3-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol
CID 122156905
3-[(1R)-1-(2-bromoprop-2-enylamino)ethyl]phenol
CID 124596699
3-[1-(3-propan-2-yloxypropylamino)ethyl]phenol
CID 43207421
3-[1-(2-phenylethylamino)ethyl]phenol
CID 43194109
N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
CID 81347893
3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]phenol
CID 60790186

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-dimethoxyethylamino)ethyl]phenol?
The IUPAC name of 3-[1-(2,2-dimethoxyethylamino)ethyl]phenol (CID 60816650) is 3-[1-(2,2-dimethoxyethylamino)ethyl]phenol.
What is the SMILES notation for 3-[1-(2,2-dimethoxyethylamino)ethyl]phenol?
The canonical SMILES for 3-[1-(2,2-dimethoxyethylamino)ethyl]phenol is COC(CNC(C)c1cccc(O)c1)OC.
What is the InChIKey of 3-[1-(2,2-dimethoxyethylamino)ethyl]phenol?
The InChIKey is ZLFDHQKTUHQIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9(13-8-12(15-2)16-3)10-5-4-6-11(14)7-10/h4-7,9,12-14H,8H2,1-3H3.
What are the key properties of 3-[1-(2,2-dimethoxyethylamino)ethyl]phenol?
3-[1-(2,2-dimethoxyethylamino)ethyl]phenol has a molecular weight of 225.29 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-dimethoxyethylamino)ethyl]phenol is sourced from PubChem (CID 60816650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).