1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol

C17H26FNO2 — CID 104791871

IUPAC1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCOc1cccc(CNCC2(O)CCC(C)(C)CC2)c1F
InChIInChI=1S/C17H26FNO2/c1-16(2)7-9-17(20,10-8-16)12-19-11-13-5-4-6-14(21-3)15(13)18/h4-6,19-20H,7-12H2,1-3H3
InChIKeyXDSYPACMGYFQOI-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.26
Rot. Bonds5

About 1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol

1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 104791871) has the molecular formula C17H26FNO2 and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
PubChem CID104791871
Molecular FormulaC17H26FNO2
Molecular Weight295.40 g/mol
Exact Mass295.19
IUPAC Name1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCOc1cccc(CNCC2(O)CCC(C)(C)CC2)c1F
InChIInChI=1S/C17H26FNO2/c1-16(2)7-9-17(20,10-8-16)12-19-11-13-5-4-6-14(21-3)15(13)18/h4-6,19-20H,7-12H2,1-3H3
InChIKeyXDSYPACMGYFQOI-UHFFFAOYSA-N
XLogP3.26
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 104791869
1-[[(2,3-dimethoxyphenyl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115525
N-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 114545992
2-cyclopentyl-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791607
1-[[(2-chlorophenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 65115350
2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol
CID 115951704
5-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]-2-methoxyphenol
CID 65115532
1-[(2-fluoro-3-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 104791866
1-(2-fluoro-3-methoxyphenyl)-3,3-dimethylcyclopentan-1-ol
CID 82805652
N-[(2-fluoro-3-methoxyphenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 104791705
3-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 106129789
1-(2-fluoro-3-methoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 104791604

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol (CID 104791871) is 1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol is COc1cccc(CNCC2(O)CCC(C)(C)CC2)c1F.
What is the InChIKey of 1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is XDSYPACMGYFQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO2/c1-16(2)7-9-17(20,10-8-16)12-19-11-13-5-4-6-14(21-3)15(13)18/h4-6,19-20H,7-12H2,1-3H3.
What are the key properties of 1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 295.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 104791871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).