2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol

C14H21F3N2O — CID 79603229

IUPAC2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol
SMILESCCNC(C)c1ccc(N(C)CCC(F)(F)F)cc1O
InChIInChI=1S/C14H21F3N2O/c1-4-18-10(2)12-6-5-11(9-13(12)20)19(3)8-7-14(15,16)17/h5-6,9-10,18,20H,4,7-8H2,1-3H3
InChIKeyZBTGNYSTYOLPTP-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.45
Rot. Bonds6

About 2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol

2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol (PubChem CID 79603229) has the molecular formula C14H21F3N2O and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol.

Molecular Properties

Compound Name2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol
PubChem CID79603229
Molecular FormulaC14H21F3N2O
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC Name2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol
SMILESCCNC(C)c1ccc(N(C)CCC(F)(F)F)cc1O
InChIInChI=1S/C14H21F3N2O/c1-4-18-10(2)12-6-5-11(9-13(12)20)19(3)8-7-14(15,16)17/h5-6,9-10,18,20H,4,7-8H2,1-3H3
InChIKeyZBTGNYSTYOLPTP-UHFFFAOYSA-N
XLogP3.45
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(ethylamino)ethyl]-5-[ethyl(2,2,2-trifluoroethyl)amino]phenol
CID 79603980
2-[1-(ethylamino)ethyl]-5-[methyl(2-methylbutan-2-yl)amino]phenol
CID 79603823
5-[bis(prop-2-enyl)amino]-2-[1-(ethylamino)ethyl]phenol
CID 79600227
5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol
CID 79603970
5-[butan-2-yl(butyl)amino]-2-[1-(ethylamino)ethyl]phenol
CID 79590746
5-[5-hydroxypentyl(methyl)amino]-2-[1-(propylamino)ethyl]phenol
CID 107200476
4-[1-(ethylamino)ethyl]benzene-1,3-diol
CID 24698646
2-[1-(ethylamino)ethyl]-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]phenol
CID 79591229
5-[cyclopropyl(ethyl)amino]-2-[1-(ethylamino)ethyl]phenol
CID 79600599
5-[2-hydroxyethyl(propyl)amino]-2-[1-(propylamino)ethyl]phenol
CID 79603717
4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol
CID 115516399
2-[1-(ethylamino)ethyl]-5-[methyl-(2-methylcyclohexyl)amino]phenol
CID 79590748

Frequently Asked Questions

What is the IUPAC name of 2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol?
The IUPAC name of 2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol (CID 79603229) is 2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol.
What is the SMILES notation for 2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol?
The canonical SMILES for 2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol is CCNC(C)c1ccc(N(C)CCC(F)(F)F)cc1O.
What is the InChIKey of 2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol?
The InChIKey is ZBTGNYSTYOLPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O/c1-4-18-10(2)12-6-5-11(9-13(12)20)19(3)8-7-14(15,16)17/h5-6,9-10,18,20H,4,7-8H2,1-3H3.
What are the key properties of 2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol?
2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol has a molecular weight of 290.33 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol is sourced from PubChem (CID 79603229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).