3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine

C13H20FNO2 — CID 79830501

IUPAC3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine
SMILESCOc1cc(F)c(C(C)(C)CCN)cc1OC
InChIInChI=1S/C13H20FNO2/c1-13(2,5-6-15)9-7-11(16-3)12(17-4)8-10(9)14/h7-8H,5-6,15H2,1-4H3
InChIKeyUPCRVYTUICFKQZ-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.47
Rot. Bonds5

About 3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine

3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine (PubChem CID 79830501) has the molecular formula C13H20FNO2 and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine
PubChem CID79830501
Molecular FormulaC13H20FNO2
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Name3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine
SMILESCOc1cc(F)c(C(C)(C)CCN)cc1OC
InChIInChI=1S/C13H20FNO2/c1-13(2,5-6-15)9-7-11(16-3)12(17-4)8-10(9)14/h7-8H,5-6,15H2,1-4H3
InChIKeyUPCRVYTUICFKQZ-UHFFFAOYSA-N
XLogP2.47
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 79830315
2-(2-fluoro-4-methoxy-5-propan-2-yloxyphenyl)propan-2-amine
CID 117355507
1,2-difluoro-4,5-dimethoxybenzene
CID 853175
4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one
CID 116916391
3-methyl-3-(2,4,5-trimethylphenyl)butan-1-amine
CID 80502709
2-(2-fluoro-5-methoxy-4-methylphenyl)propan-2-amine
CID 84774491
3-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine
CID 116811364
2-(2-fluoro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-ol
CID 117357817
5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid
CID 62866050
3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 103396922
1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine
CID 115200419
2-(4-fluoro-3-methoxyphenyl)-2-methylpropan-1-amine
CID 83699270

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine?
The IUPAC name of 3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine (CID 79830501) is 3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine.
What is the SMILES notation for 3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine?
The canonical SMILES for 3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine is COc1cc(F)c(C(C)(C)CCN)cc1OC.
What is the InChIKey of 3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine?
The InChIKey is UPCRVYTUICFKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2/c1-13(2,5-6-15)9-7-11(16-3)12(17-4)8-10(9)14/h7-8H,5-6,15H2,1-4H3.
What are the key properties of 3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine?
3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine has a molecular weight of 241.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine is sourced from PubChem (CID 79830501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).