4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol

C12H18FNO2 — CID 103948850

IUPAC4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
SMILESCC(CO)C(C)NCc1cc(F)ccc1O
InChIInChI=1S/C12H18FNO2/c1-8(7-15)9(2)14-6-10-5-11(13)3-4-12(10)16/h3-5,8-9,14-16H,6-7H2,1-2H3
InChIKeySEQZRDZYCLQGEL-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.64
Rot. Bonds5

About 4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol

4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol (PubChem CID 103948850) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
PubChem CID103948850
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
SMILESCC(CO)C(C)NCc1cc(F)ccc1O
InChIInChI=1S/C12H18FNO2/c1-8(7-15)9(2)14-6-10-5-11(13)3-4-12(10)16/h3-5,8-9,14-16H,6-7H2,1-2H3
InChIKeySEQZRDZYCLQGEL-UHFFFAOYSA-N
XLogP1.64
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.64
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

3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol
CID 111448600
2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol
CID 111467132
4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 111448631
3-[(3-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 111448702
4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol
CID 106225386
4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol
CID 114176827
4-fluoro-2-[[1-(3-fluorophenyl)ethylamino]methyl]phenol
CID 103947979
2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol
CID 103947939
4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol
CID 104530821
2-methyl-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol
CID 111448648
4-fluoro-2-(3-hydroxy-2-methylpropyl)phenol
CID 73102234
4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 107694502

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol?
The IUPAC name of 4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol (CID 103948850) is 4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol is CC(CO)C(C)NCc1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol?
The InChIKey is SEQZRDZYCLQGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-8(7-15)9(2)14-6-10-5-11(13)3-4-12(10)16/h3-5,8-9,14-16H,6-7H2,1-2H3.
What are the key properties of 4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol?
4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol has a molecular weight of 227.28 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol is sourced from PubChem (CID 103948850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).