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

C19H24FNO3 — CID 21314005

IUPAC3-[[4-(4-fluorophenyl)butan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol
SMILESCC(CCc1ccc(F)cc1)NCc1c(CO)ccc(O)c1CO
InChIInChI=1S/C19H24FNO3/c1-13(2-3-14-4-7-16(20)8-5-14)21-10-17-15(11-22)6-9-19(24)18(17)12-23/h4-9,13,21-24H,2-3,10-12H2,1H3
InChIKeyWUWAFOYCIFTJRZ-UHFFFAOYSA-N
MW333.40 g/mol
LogP2.63
Rot. Bonds8

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

3-[[4-(4-fluorophenyl)butan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol (PubChem CID 21314005) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)butan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)butan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol
PubChem CID21314005
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Name3-[[4-(4-fluorophenyl)butan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol
SMILESCC(CCc1ccc(F)cc1)NCc1c(CO)ccc(O)c1CO
InChIInChI=1S/C19H24FNO3/c1-13(2-3-14-4-7-16(20)8-5-14)21-10-17-15(11-22)6-9-19(24)18(17)12-23/h4-9,13,21-24H,2-3,10-12H2,1H3
InChIKeyWUWAFOYCIFTJRZ-UHFFFAOYSA-N
XLogP2.63
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-(4-fluorophenyl)pentan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol
CID 21314014
N-benzyl-4-(4-fluorophenyl)butan-2-amine
CID 21331650
3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol
CID 57026283
(2R)-4-(4-fluorophenyl)-N-methylbutan-2-amine
CID 42077676
1-[(4-fluorophenyl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea
CID 38204563
(2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid
CID 122038156
N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine
CID 63452332
4-[3-[(5-chloro-2-fluorophenyl)methylamino]butyl]phenol
CID 115762242
4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid
CID 122036055
2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol
CID 115951015
4-chloro-N-[(4-fluorophenyl)methyl]butan-2-amine
CID 83187315
4-[3-[(4-methylphenyl)methylamino]butyl]phenol
CID 43196100

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)butan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol?
The IUPAC name of 3-[[4-(4-fluorophenyl)butan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol (CID 21314005) is 3-[[4-(4-fluorophenyl)butan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)butan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol?
The canonical SMILES for 3-[[4-(4-fluorophenyl)butan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol is CC(CCc1ccc(F)cc1)NCc1c(CO)ccc(O)c1CO.
What is the InChIKey of 3-[[4-(4-fluorophenyl)butan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol?
The InChIKey is WUWAFOYCIFTJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO3/c1-13(2-3-14-4-7-16(20)8-5-14)21-10-17-15(11-22)6-9-19(24)18(17)12-23/h4-9,13,21-24H,2-3,10-12H2,1H3.
What are the key properties of 3-[[4-(4-fluorophenyl)butan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol?
3-[[4-(4-fluorophenyl)butan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol has a molecular weight of 333.40 g/mol, XLogP of 2.63, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)butan-2-ylamino]methyl]-2,4-bis(hydroxymethyl)phenol is sourced from PubChem (CID 21314005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).