2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol

C13H20FNO2 — CID 104791915

IUPAC2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol
SMILESCOc1cccc(CNC(CO)C(C)C)c1F
InChIInChI=1S/C13H20FNO2/c1-9(2)11(8-16)15-7-10-5-4-6-12(17-3)13(10)14/h4-6,9,11,15-16H,7-8H2,1-3H3
InChIKeyHSEPRQUHFRYVPA-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.94
Rot. Bonds6

About 2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol

2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 104791915) has the molecular formula C13H20FNO2 and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol
PubChem CID104791915
Molecular FormulaC13H20FNO2
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Name2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol
SMILESCOc1cccc(CNC(CO)C(C)C)c1F
InChIInChI=1S/C13H20FNO2/c1-9(2)11(8-16)15-7-10-5-4-6-12(17-3)13(10)14/h4-6,9,11,15-16H,7-8H2,1-3H3
InChIKeyHSEPRQUHFRYVPA-UHFFFAOYSA-N
XLogP1.94
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 114987154
4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine
CID 104794935
N-[(2-fluoro-3-methoxyphenyl)methyl]hexan-2-amine
CID 113453549
(1R)-1-(3-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791968
(2S)-3-methyl-2-[(2-propan-2-yloxyphenyl)methylamino]butan-1-ol
CID 79254170
3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
CID 79254130
1-(4-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791683
2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methoxybenzamide
CID 75498984
3-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]butan-1-ol
CID 79254161
N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine
CID 89169985
(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791978
1-(2-fluoro-3-methoxyphenyl)-4-methyl-N-propylpentan-3-amine
CID 82811862

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol (CID 104791915) is 2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol is COc1cccc(CNC(CO)C(C)C)c1F.
What is the InChIKey of 2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is HSEPRQUHFRYVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2/c1-9(2)11(8-16)15-7-10-5-4-6-12(17-3)13(10)14/h4-6,9,11,15-16H,7-8H2,1-3H3.
What are the key properties of 2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 241.31 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 104791915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).