2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol

C17H20FNO — CID 115951015

IUPAC2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol
SMILESCC(CCc1ccccc1)NCc1cccc(F)c1O
InChIInChI=1S/C17H20FNO/c1-13(10-11-14-6-3-2-4-7-14)19-12-15-8-5-9-16(18)17(15)20/h2-9,13,19-20H,10-12H2,1H3
InChIKeyISCOIBNKHLVAGF-UHFFFAOYSA-N
MW273.35 g/mol
LogP3.64
Rot. Bonds6

About 2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol

2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol (PubChem CID 115951015) has the molecular formula C17H20FNO and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol
PubChem CID115951015
Molecular FormulaC17H20FNO
Molecular Weight273.35 g/mol
Exact Mass273.15
IUPAC Name2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol
SMILESCC(CCc1ccccc1)NCc1cccc(F)c1O
InChIInChI=1S/C17H20FNO/c1-13(10-11-14-6-3-2-4-7-14)19-12-15-8-5-9-16(18)17(15)20/h2-9,13,19-20H,10-12H2,1H3
InChIKeyISCOIBNKHLVAGF-UHFFFAOYSA-N
XLogP3.64
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]-6-fluorophenol
CID 115951107
2-fluoro-6-[(3-methylbutan-2-ylamino)methyl]phenol
CID 112606368
(2R)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 51990859
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211330
N-benzyl-4-(4-fluorophenyl)butan-2-amine
CID 21331650
(2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 51996267
2,6-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]phenol
CID 43085015
N-[(2-fluoro-4-methoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 103757279
N-[(3,5-difluorophenyl)methyl]-4-phenylbutan-2-amine
CID 115623663
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211329
2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
CID 112606709
2-[[(2,2-dimethyl-1-phenylpropyl)amino]methyl]-6-fluorophenol
CID 115951224

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol?
The IUPAC name of 2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol (CID 115951015) is 2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol.
What is the SMILES notation for 2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol?
The canonical SMILES for 2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol is CC(CCc1ccccc1)NCc1cccc(F)c1O.
What is the InChIKey of 2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol?
The InChIKey is ISCOIBNKHLVAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO/c1-13(10-11-14-6-3-2-4-7-14)19-12-15-8-5-9-16(18)17(15)20/h2-9,13,19-20H,10-12H2,1H3.
What are the key properties of 2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol?
2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol has a molecular weight of 273.35 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol is sourced from PubChem (CID 115951015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).