3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol

C13H19F2NO2 — CID 115134092

IUPAC3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
SMILESCOc1cc(F)c(CNC(C)(C)CCO)cc1F
InChIInChI=1S/C13H19F2NO2/c1-13(2,4-5-17)16-8-9-6-11(15)12(18-3)7-10(9)14/h6-7,16-17H,4-5,8H2,1-3H3
InChIKeyBYFKEJMPRJLXIY-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.22
Rot. Bonds6

About 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol

3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 115134092) has the molecular formula C13H19F2NO2 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
PubChem CID115134092
Molecular FormulaC13H19F2NO2
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
SMILESCOc1cc(F)c(CNC(C)(C)CCO)cc1F
InChIInChI=1S/C13H19F2NO2/c1-13(2,4-5-17)16-8-9-6-11(15)12(18-3)7-10(9)14/h6-7,16-17H,4-5,8H2,1-3H3
InChIKeyBYFKEJMPRJLXIY-UHFFFAOYSA-N
XLogP2.22
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 115131971
(2,5-difluoro-4-methoxyphenyl)methylhydrazine
CID 116932362
N-[(2,5-difluoro-4-methoxyphenyl)methyl]-2,2,2-trifluoroacetamide
CID 115190275
3-[(2,3-difluorophenyl)methylamino]-3-methylbutan-1-ol
CID 111469141
3-[(4-methoxy-2,3,5-trimethylphenyl)methylamino]-3-methylbutan-1-ol
CID 115134064
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 115655918
3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 111469026
1-(2,5-difluoro-4-methoxyphenyl)-2-methylpropan-2-amine
CID 82648003
N'-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205877
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163429
2-(2,5-difluoro-4-methoxyanilino)ethanol
CID 82648067
3-[[(2,5-difluoro-4-methoxyphenyl)methylamino]methyl]cyclobutan-1-amine
CID 115214125

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol (CID 115134092) is 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol is COc1cc(F)c(CNC(C)(C)CCO)cc1F.
What is the InChIKey of 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is BYFKEJMPRJLXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2/c1-13(2,4-5-17)16-8-9-6-11(15)12(18-3)7-10(9)14/h6-7,16-17H,4-5,8H2,1-3H3.
What are the key properties of 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 259.30 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 115134092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).