1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride

C16H25ClFNO3 — CID 146368517

IUPAC1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride
SMILESCCCC(F)OC(=O)CC(CN)c1ccccc1OCC.Cl
InChIInChI=1S/C16H24FNO3.ClH/c1-3-7-15(17)21-16(19)10-12(11-18)13-8-5-6-9-14(13)20-4-2;/h5-6,8-9,12,15H,3-4,7,10-11,18H2,1-2H3;1H
InChIKeyDGOYGGKPSHSGPZ-UHFFFAOYSA-N
MW333.83 g/mol
LogP3.58
Rot. Bonds9

About 1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride

1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride (PubChem CID 146368517) has the molecular formula C16H25ClFNO3 and a molecular weight of 333.83 g/mol. Its IUPAC name is 1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride.

Molecular Properties

Compound Name1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride
PubChem CID146368517
Molecular FormulaC16H25ClFNO3
Molecular Weight333.83 g/mol
Exact Mass333.15
IUPAC Name1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride
SMILESCCCC(F)OC(=O)CC(CN)c1ccccc1OCC.Cl
InChIInChI=1S/C16H24FNO3.ClH/c1-3-7-15(17)21-16(19)10-12(11-18)13-8-5-6-9-14(13)20-4-2;/h5-6,8-9,12,15H,3-4,7,10-11,18H2,1-2H3;1H
InChIKeyDGOYGGKPSHSGPZ-UHFFFAOYSA-N
XLogP3.58
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.83
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
CID 146368484
1-fluorobutyl 4-amino-3-pyridin-2-ylbutanoate
CID 146368456
1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate
CID 146368383
1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate
CID 146368534
1-fluorobutyl 5-amino-4-(2-fluorophenyl)pentanoate
CID 146368450
methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate
CID 66098301
2-(2-ethoxyphenyl)-2-fluoroethanamine
CID 112562684
(1S)-3-amino-1-(2-ethoxyphenyl)propan-1-ol
CID 95732345
tert-butyl 4-amino-3-(2-methoxyphenyl)butanoate
CID 142451328
(2R)-2-(2-ethoxyphenyl)-2-hydroxyacetamide
CID 94376566
1-(2-ethoxyphenyl)-2-methylpentan-1-amine
CID 115853638
4-amino-3-(2-ethoxyphenyl)pentanoic acid
CID 66098544

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride?
The IUPAC name of 1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride (CID 146368517) is 1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride.
What is the SMILES notation for 1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride?
The canonical SMILES for 1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride is CCCC(F)OC(=O)CC(CN)c1ccccc1OCC.Cl.
What is the InChIKey of 1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride?
The InChIKey is DGOYGGKPSHSGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO3.ClH/c1-3-7-15(17)21-16(19)10-12(11-18)13-8-5-6-9-14(13)20-4-2;/h5-6,8-9,12,15H,3-4,7,10-11,18H2,1-2H3;1H.
What are the key properties of 1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride?
1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride has a molecular weight of 333.83 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride is sourced from PubChem (CID 146368517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).