4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-3-methylbutan-1-ol

C15H23F2NO2 — CID 111469652

IUPAC4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-3-methylbutan-1-ol
SMILESCc1cc(CNCC(C)CCO)c(OC(F)F)cc1C
InChIInChI=1S/C15H23F2NO2/c1-10(4-5-19)8-18-9-13-6-11(2)12(3)7-14(13)20-15(16)17/h6-7,10,15,18-19H,4-5,8-9H2,1-3H3
InChIKeyOTDLHLCWHCDUIN-UHFFFAOYSA-N
MW287.35 g/mol
LogP3.01
Rot. Bonds8

About 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-3-methylbutan-1-ol

4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-3-methylbutan-1-ol (PubChem CID 111469652) has the molecular formula C15H23F2NO2 and a molecular weight of 287.35 g/mol. Its IUPAC name is 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-3-methylbutan-1-ol
PubChem CID111469652
Molecular FormulaC15H23F2NO2
Molecular Weight287.35 g/mol
Exact Mass287.17
IUPAC Name4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-3-methylbutan-1-ol
SMILESCc1cc(CNCC(C)CCO)c(OC(F)F)cc1C
InChIInChI=1S/C15H23F2NO2/c1-10(4-5-19)8-18-9-13-6-11(2)12(3)7-14(13)20-15(16)17/h6-7,10,15,18-19H,4-5,8-9H2,1-3H3
InChIKeyOTDLHLCWHCDUIN-UHFFFAOYSA-N
XLogP3.01
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylbutan-1-ol
CID 66089640
3-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 111121970
4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126997
3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 115122094
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115202575
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine
CID 62693915
2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol
CID 111466490
2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propan-1-ol
CID 115120540
4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol
CID 66092202
1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 111467294
4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 115219916
(2R)-1-[[2-(difluoromethoxy)phenyl]methylamino]propan-2-ol
CID 93033134

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-3-methylbutan-1-ol?
The IUPAC name of 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-3-methylbutan-1-ol (CID 111469652) is 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-3-methylbutan-1-ol is Cc1cc(CNCC(C)CCO)c(OC(F)F)cc1C.
What is the InChIKey of 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-3-methylbutan-1-ol?
The InChIKey is OTDLHLCWHCDUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO2/c1-10(4-5-19)8-18-9-13-6-11(2)12(3)7-14(13)20-15(16)17/h6-7,10,15,18-19H,4-5,8-9H2,1-3H3.
What are the key properties of 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-3-methylbutan-1-ol?
4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-3-methylbutan-1-ol has a molecular weight of 287.35 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 111469652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).