5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol

C17H21FN2O — CID 79590474

IUPAC5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol
SMILESCNC(C)c1ccc(N(C)Cc2ccccc2F)cc1O
InChIInChI=1S/C17H21FN2O/c1-12(19-2)15-9-8-14(10-17(15)21)20(3)11-13-6-4-5-7-16(13)18/h4-10,12,19,21H,11H2,1-3H3
InChIKeyNIKWJWQHRKLTFL-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.45
Rot. Bonds5

About 5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol

5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol (PubChem CID 79590474) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol
PubChem CID79590474
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol
SMILESCNC(C)c1ccc(N(C)Cc2ccccc2F)cc1O
InChIInChI=1S/C17H21FN2O/c1-12(19-2)15-9-8-14(10-17(15)21)20(3)11-13-6-4-5-7-16(13)18/h4-10,12,19,21H,11H2,1-3H3
InChIKeyNIKWJWQHRKLTFL-UHFFFAOYSA-N
XLogP3.45
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
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

5-bromo-N-[(2-fluorophenyl)methyl]-N-methyl-2-[1-(methylamino)ethyl]aniline
CID 82954421
2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol
CID 79599888
5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol
CID 79590480
N-[(2-fluorophenyl)methyl]-N-methyl-6-[1-(methylamino)ethyl]pyridin-3-amine
CID 83121997
2-bromo-N-[(2-fluorophenyl)methyl]-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910220
2-chloro-N-[(2-fluorophenyl)methyl]-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62909903
2-[1-(methylamino)ethyl]-5-(N,3,5-trimethylanilino)phenol
CID 79590960
2-amino-5-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 61413060
2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline
CID 61411745
3-N-[(2-fluorophenyl)methyl]-3-N-methylbenzene-1,3-diamine
CID 39247780
3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 47078108
N-[(2-chlorophenyl)methyl]-2-fluoro-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 61417200

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol?
The IUPAC name of 5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol (CID 79590474) is 5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol?
The canonical SMILES for 5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol is CNC(C)c1ccc(N(C)Cc2ccccc2F)cc1O.
What is the InChIKey of 5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol?
The InChIKey is NIKWJWQHRKLTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-12(19-2)15-9-8-14(10-17(15)21)20(3)11-13-6-4-5-7-16(13)18/h4-10,12,19,21H,11H2,1-3H3.
What are the key properties of 5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol?
5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol has a molecular weight of 288.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol is sourced from PubChem (CID 79590474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).