3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol

C13H20FNO2 — CID 111448490

IUPAC3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
SMILESCOc1ccc(CNC(C)C(C)CO)cc1F
InChIInChI=1S/C13H20FNO2/c1-9(8-16)10(2)15-7-11-4-5-13(17-3)12(14)6-11/h4-6,9-10,15-16H,7-8H2,1-3H3
InChIKeyXANMGEIUOAWTJD-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.94
Rot. Bonds6

About 3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol

3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol (PubChem CID 111448490) has the molecular formula C13H20FNO2 and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
PubChem CID111448490
Molecular FormulaC13H20FNO2
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
SMILESCOc1ccc(CNC(C)C(C)CO)cc1F
InChIInChI=1S/C13H20FNO2/c1-9(8-16)10(2)15-7-11-4-5-13(17-3)12(14)6-11/h4-6,9-10,15-16H,7-8H2,1-3H3
InChIKeyXANMGEIUOAWTJD-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

2-[(3-fluoro-4-methoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61246719
2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol
CID 111448482
3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 109482052
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 55257635
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81379771
3-[(3-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 111448702
1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 65025834
1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methoxypropan-2-amine
CID 106180890
(1S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81402570
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(propan-2-ylamino)acetamide
CID 115158215
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]propan-1-ol
CID 114985562
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899852

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol (CID 111448490) is 3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol is COc1ccc(CNC(C)C(C)CO)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
The InChIKey is XANMGEIUOAWTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2/c1-9(8-16)10(2)15-7-11-4-5-13(17-3)12(14)6-11/h4-6,9-10,15-16H,7-8H2,1-3H3.
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-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 3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol is sourced from PubChem (CID 111448490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).