4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol

C17H20FNO2 — CID 43685473

IUPAC4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol
SMILESCC(C)C(NCc1ccc(O)cc1O)c1ccc(F)cc1
InChIInChI=1S/C17H20FNO2/c1-11(2)17(12-3-6-14(18)7-4-12)19-10-13-5-8-15(20)9-16(13)21/h3-9,11,17,19-21H,10H2,1-2H3
InChIKeyGWRCICRFQQVKAM-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.72
Rot. Bonds5

About 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol

4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol (PubChem CID 43685473) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol
PubChem CID43685473
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol
SMILESCC(C)C(NCc1ccc(O)cc1O)c1ccc(F)cc1
InChIInChI=1S/C17H20FNO2/c1-11(2)17(12-3-6-14(18)7-4-12)19-10-13-5-8-15(20)9-16(13)21/h3-9,11,17,19-21H,10H2,1-2H3
InChIKeyGWRCICRFQQVKAM-UHFFFAOYSA-N
XLogP3.72
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43712851
4-[[1-(3-fluorophenyl)ethylamino]methyl]benzene-1,3-diol
CID 43205914
2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride
CID 51117351
4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 26674418
4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43693190
2-[[[1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]phenol
CID 43103836
2-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]phenol
CID 43735061
1-(4-fluorophenyl)-2-methyl-N-[(3-methylphenyl)methyl]propan-1-amine
CID 43225746
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-2-methylpropan-1-amine
CID 79578972
4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43202064
4-[(heptan-2-ylamino)methyl]benzene-1,3-diol
CID 43572707
4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol
CID 63989718

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol (CID 43685473) is 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol is CC(C)C(NCc1ccc(O)cc1O)c1ccc(F)cc1.
What is the InChIKey of 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol?
The InChIKey is GWRCICRFQQVKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-11(2)17(12-3-6-14(18)7-4-12)19-10-13-5-8-15(20)9-16(13)21/h3-9,11,17,19-21H,10H2,1-2H3.
What are the key properties of 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol?
4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol has a molecular weight of 289.35 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol is sourced from PubChem (CID 43685473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).