2-(1-amino-3-methylbutan-2-yl)-6-fluoro-4-methylphenol

C12H18FNO — CID 83885476

IUPAC2-(1-amino-3-methylbutan-2-yl)-6-fluoro-4-methylphenol
SMILESCc1cc(F)c(O)c(C(CN)C(C)C)c1
InChIInChI=1S/C12H18FNO/c1-7(2)10(6-14)9-4-8(3)5-11(13)12(9)15/h4-5,7,10,15H,6,14H2,1-3H3
InChIKeyZRNJVVFDAKLAGQ-UHFFFAOYSA-N
MW211.28 g/mol
LogP2.54
Rot. Bonds3

About 2-(1-amino-3-methylbutan-2-yl)-6-fluoro-4-methylphenol

2-(1-amino-3-methylbutan-2-yl)-6-fluoro-4-methylphenol (PubChem CID 83885476) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is 2-(1-amino-3-methylbutan-2-yl)-6-fluoro-4-methylphenol.

Molecular Properties

Compound Name2-(1-amino-3-methylbutan-2-yl)-6-fluoro-4-methylphenol
PubChem CID83885476
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name2-(1-amino-3-methylbutan-2-yl)-6-fluoro-4-methylphenol
SMILESCc1cc(F)c(O)c(C(CN)C(C)C)c1
InChIInChI=1S/C12H18FNO/c1-7(2)10(6-14)9-4-8(3)5-11(13)12(9)15/h4-5,7,10,15H,6,14H2,1-3H3
InChIKeyZRNJVVFDAKLAGQ-UHFFFAOYSA-N
XLogP2.54
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-4-methylphenol
CID 131052800
2-(1-amino-3-methylbutan-2-yl)-6-bromo-4-fluorophenol
CID 83904397
2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid
CID 83892520
2-[(R)-amino(cyclopropyl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171257092
2,6-difluoro-4-methylphenol;rutherfordium
CID 59884291
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol
CID 131583246
2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171253734
methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate
CID 131420968
5-(1-amino-3-methylbutan-2-yl)-2-fluorophenol
CID 83699285
2-(1-aminopropan-2-yl)-4-bromo-6-fluorophenol
CID 83900254
2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300674
4-(1-amino-4-methylpentan-3-yl)-2-fluoro-5-methylphenol
CID 84790339

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-methylbutan-2-yl)-6-fluoro-4-methylphenol?
The IUPAC name of 2-(1-amino-3-methylbutan-2-yl)-6-fluoro-4-methylphenol (CID 83885476) is 2-(1-amino-3-methylbutan-2-yl)-6-fluoro-4-methylphenol.
What is the SMILES notation for 2-(1-amino-3-methylbutan-2-yl)-6-fluoro-4-methylphenol?
The canonical SMILES for 2-(1-amino-3-methylbutan-2-yl)-6-fluoro-4-methylphenol is Cc1cc(F)c(O)c(C(CN)C(C)C)c1.
What is the InChIKey of 2-(1-amino-3-methylbutan-2-yl)-6-fluoro-4-methylphenol?
The InChIKey is ZRNJVVFDAKLAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO/c1-7(2)10(6-14)9-4-8(3)5-11(13)12(9)15/h4-5,7,10,15H,6,14H2,1-3H3.
What are the key properties of 2-(1-amino-3-methylbutan-2-yl)-6-fluoro-4-methylphenol?
2-(1-amino-3-methylbutan-2-yl)-6-fluoro-4-methylphenol has a molecular weight of 211.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-methylbutan-2-yl)-6-fluoro-4-methylphenol is sourced from PubChem (CID 83885476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).