3-[[5-(4-fluorophenyl)pentan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol

C20H26FNO3 — CID 21314014

IUPAC3-[[5-(4-fluorophenyl)pentan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol
SMILESCC(CCCc1ccc(F)cc1)NCc1c(CO)ccc(O)c1CO
InChIInChI=1S/C20H26FNO3/c1-14(3-2-4-15-5-8-17(21)9-6-15)22-11-18-16(12-23)7-10-20(25)19(18)13-24/h5-10,14,22-25H,2-4,11-13H2,1H3
InChIKeyRJNLIKXEHFEXFB-UHFFFAOYSA-N
MW347.43 g/mol
LogP3.02
Rot. Bonds9

About 3-[[5-(4-fluorophenyl)pentan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol

3-[[5-(4-fluorophenyl)pentan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol (PubChem CID 21314014) has the molecular formula C20H26FNO3 and a molecular weight of 347.43 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)pentan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)pentan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol
PubChem CID21314014
Molecular FormulaC20H26FNO3
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Name3-[[5-(4-fluorophenyl)pentan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol
SMILESCC(CCCc1ccc(F)cc1)NCc1c(CO)ccc(O)c1CO
InChIInChI=1S/C20H26FNO3/c1-14(3-2-4-15-5-8-17(21)9-6-15)22-11-18-16(12-23)7-10-20(25)19(18)13-24/h5-10,14,22-25H,2-4,11-13H2,1H3
InChIKeyRJNLIKXEHFEXFB-UHFFFAOYSA-N
XLogP3.02
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(4-fluorophenyl)butan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol
CID 21314005
3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol
CID 57026283
N-benzyl-4-(4-fluorophenyl)butan-2-amine
CID 21331650
2-fluoro-4-[(hexan-2-ylamino)methyl]phenol
CID 115722402
2-fluoro-4-[(heptan-2-ylamino)methyl]phenol
CID 103784673
4-chloro-N-[(4-fluorophenyl)methyl]butan-2-amine
CID 83187315
4-[(hexan-2-ylamino)methyl]benzene-1,2-diol
CID 62196921
4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol
CID 103953106
4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid
CID 122036055
(2R)-4-(4-fluorophenyl)-N-methylbutan-2-amine
CID 42077676
4-[2-(4-fluorophenyl)ethyl]benzene-1,2,3-triol
CID 46195675
1-[(4-fluorophenyl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea
CID 38204563

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)pentan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol?
The IUPAC name of 3-[[5-(4-fluorophenyl)pentan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol (CID 21314014) is 3-[[5-(4-fluorophenyl)pentan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)pentan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol?
The canonical SMILES for 3-[[5-(4-fluorophenyl)pentan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol is CC(CCCc1ccc(F)cc1)NCc1c(CO)ccc(O)c1CO.
What is the InChIKey of 3-[[5-(4-fluorophenyl)pentan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol?
The InChIKey is RJNLIKXEHFEXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO3/c1-14(3-2-4-15-5-8-17(21)9-6-15)22-11-18-16(12-23)7-10-20(25)19(18)13-24/h5-10,14,22-25H,2-4,11-13H2,1H3.
What are the key properties of 3-[[5-(4-fluorophenyl)pentan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol?
3-[[5-(4-fluorophenyl)pentan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol has a molecular weight of 347.43 g/mol, XLogP of 3.02, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)pentan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol is sourced from PubChem (CID 21314014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).