4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine

C13H20FNO — CID 116924857

IUPAC4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine
SMILESCCOc1ccc(CC(C)CCN)cc1F
InChIInChI=1S/C13H20FNO/c1-3-16-13-5-4-11(9-12(13)14)8-10(2)6-7-15/h4-5,9-10H,3,6-8,15H2,1-2H3
InChIKeyWOTGWRQUONBSQY-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.75
Rot. Bonds6

About 4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine

4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine (PubChem CID 116924857) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is 4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine
PubChem CID116924857
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine
SMILESCCOc1ccc(CC(C)CCN)cc1F
InChIInChI=1S/C13H20FNO/c1-3-16-13-5-4-11(9-12(13)14)8-10(2)6-7-15/h4-5,9-10H,3,6-8,15H2,1-2H3
InChIKeyWOTGWRQUONBSQY-UHFFFAOYSA-N
XLogP2.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-ethoxy-3-fluorophenyl)pentan-2-amine
CID 116925039
2-fluoro-1-methoxy-4-[(2R)-2-methylpentyl]benzene
CID 59468307
1-(4-ethoxy-3-fluorophenyl)pentan-3-amine
CID 112513194
2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 120840428
4-(4-fluoro-3-methylphenyl)-3-methylbutan-1-amine
CID 83931066
4-(4-fluorophenyl)-3-methylbutan-1-amine
CID 79003663
3-(4-ethoxy-3-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 95447001
[1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 120837699
N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 115195519
3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119848
2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 112518372
1,2-difluoro-4-(2-methylpentyl)benzene
CID 143267689

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine?
The IUPAC name of 4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine (CID 116924857) is 4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine.
What is the SMILES notation for 4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine?
The canonical SMILES for 4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine is CCOc1ccc(CC(C)CCN)cc1F.
What is the InChIKey of 4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine?
The InChIKey is WOTGWRQUONBSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO/c1-3-16-13-5-4-11(9-12(13)14)8-10(2)6-7-15/h4-5,9-10H,3,6-8,15H2,1-2H3.
What are the key properties of 4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine?
4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine has a molecular weight of 225.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine is sourced from PubChem (CID 116924857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).