1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine

C13H20FNO — CID 43561213

IUPAC1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine
SMILESCOc1ccc(C(N)CC(C)(C)C)c(F)c1
InChIInChI=1S/C13H20FNO/c1-13(2,3)8-12(15)10-6-5-9(16-4)7-11(10)14/h5-7,12H,8,15H2,1-4H3
InChIKeyYZZDWVPMUZYJMI-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.27
Rot. Bonds3

About 1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine

1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine (PubChem CID 43561213) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is 1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine
PubChem CID43561213
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine
SMILESCOc1ccc(C(N)CC(C)(C)C)c(F)c1
InChIInChI=1S/C13H20FNO/c1-13(2,3)8-12(15)10-6-5-9(16-4)7-11(10)14/h5-7,12H,8,15H2,1-4H3
InChIKeyYZZDWVPMUZYJMI-UHFFFAOYSA-N
XLogP3.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 55272766
(1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine
CID 171219591
(3R)-3-amino-3-(2-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171246300
(1R)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171200097
(4S)-4-amino-4-(2-fluoro-4-methoxyphenyl)butan-1-ol
CID 171219632
1-(2-fluoro-4-methoxyphenyl)-4-methoxybutan-1-amine
CID 114856693
(1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine
CID 55269234
(1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171219626
(1R)-1-(2-fluoro-4-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171200074
1-(2-fluoro-4-methoxyphenyl)heptan-1-amine
CID 81305340
1-(2-fluoro-4-methoxyphenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine
CID 102883534
(1R)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171200072

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine?
The IUPAC name of 1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine (CID 43561213) is 1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine.
What is the SMILES notation for 1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine?
The canonical SMILES for 1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine is COc1ccc(C(N)CC(C)(C)C)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine?
The InChIKey is YZZDWVPMUZYJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO/c1-13(2,3)8-12(15)10-6-5-9(16-4)7-11(10)14/h5-7,12H,8,15H2,1-4H3.
What are the key properties of 1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine?
1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine has a molecular weight of 225.31 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 43561213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).