2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine

C14H22FNO — CID 107443810

IUPAC2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine
SMILESCOc1ccc(C)cc1C(F)C(CN)C(C)C
InChIInChI=1S/C14H22FNO/c1-9(2)12(8-16)14(15)11-7-10(3)5-6-13(11)17-4/h5-7,9,12,14H,8,16H2,1-4H3
InChIKeyMWCUXGISBCCLOY-UHFFFAOYSA-N
MW239.33 g/mol
LogP3.25
Rot. Bonds5

About 2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine

2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine (PubChem CID 107443810) has the molecular formula C14H22FNO and a molecular weight of 239.33 g/mol. Its IUPAC name is 2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine
PubChem CID107443810
Molecular FormulaC14H22FNO
Molecular Weight239.33 g/mol
Exact Mass239.17
IUPAC Name2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine
SMILESCOc1ccc(C)cc1C(F)C(CN)C(C)C
InChIInChI=1S/C14H22FNO/c1-9(2)12(8-16)14(15)11-7-10(3)5-6-13(11)17-4/h5-7,9,12,14H,8,16H2,1-4H3
InChIKeyMWCUXGISBCCLOY-UHFFFAOYSA-N
XLogP3.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methoxy-5-methylphenyl)-2-methylpropane-1,3-diamine
CID 116933048
1-(2-methoxy-5-methylphenyl)-N,N-dimethylethane-1,2-diamine
CID 82283769
1-(4-methoxy-2,3-dimethylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 116945772
2-(2-methoxy-5-methylphenyl)-2-pyrrolidin-1-ylethanamine
CID 82290904
2-(4-fluorophenyl)-2-(2-methoxy-5-methylphenyl)ethanamine
CID 82023273
2-[fluoro-(2-methylphenyl)methyl]-3-methylbutan-1-amine
CID 107443570
2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene
CID 82081064
2-(2-methoxy-4-methylphenyl)-3-methylbutan-1-amine
CID 82395562
2-(2-methoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 82303447
1-(2-methoxy-5-methylphenyl)-N,3-dimethylbutane-1,4-diamine
CID 116949690
[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]azanium
CID 7047666
1-methoxy-2-(1-methoxyethyl)-4-methylbenzene
CID 71396401

Frequently Asked Questions

What is the IUPAC name of 2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of 2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine (CID 107443810) is 2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine is COc1ccc(C)cc1C(F)C(CN)C(C)C.
What is the InChIKey of 2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is MWCUXGISBCCLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO/c1-9(2)12(8-16)14(15)11-7-10(3)5-6-13(11)17-4/h5-7,9,12,14H,8,16H2,1-4H3.
What are the key properties of 2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine?
2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 239.33 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 107443810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).