ethyl 4-(2-fluoro-N-methylanilino)-2-(propylamino)butanoate

C16H25FN2O2 — CID 63053989

IUPACethyl 4-(2-fluoro-N-methylanilino)-2-(propylamino)butanoate
SMILESCCCNC(CCN(C)c1ccccc1F)C(=O)OCC
InChIInChI=1S/C16H25FN2O2/c1-4-11-18-14(16(20)21-5-2)10-12-19(3)15-9-7-6-8-13(15)17/h6-9,14,18H,4-5,10-12H2,1-3H3
InChIKeyBGCCWQQAFDSOIL-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.58
Rot. Bonds9

About ethyl 4-(2-fluoro-N-methylanilino)-2-(propylamino)butanoate

ethyl 4-(2-fluoro-N-methylanilino)-2-(propylamino)butanoate (PubChem CID 63053989) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl 4-(2-fluoro-N-methylanilino)-2-(propylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-fluoro-N-methylanilino)-2-(propylamino)butanoate
PubChem CID63053989
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Nameethyl 4-(2-fluoro-N-methylanilino)-2-(propylamino)butanoate
SMILESCCCNC(CCN(C)c1ccccc1F)C(=O)OCC
InChIInChI=1S/C16H25FN2O2/c1-4-11-18-14(16(20)21-5-2)10-12-19(3)15-9-7-6-8-13(15)17/h6-9,14,18H,4-5,10-12H2,1-3H3
InChIKeyBGCCWQQAFDSOIL-UHFFFAOYSA-N
XLogP2.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methoxy-N-methylanilino)-2-(propylamino)butanamide
CID 63053276
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
ethyl 4-[methyl(propan-2-yl)amino]-2-(propylamino)butanoate
CID 63029941
ethyl 4-[ethyl(methyl)amino]-2-(propylamino)butanoate
CID 63028998
ethyl 2-(ethylamino)-4-(4-fluoro-N-methylanilino)butanoate
CID 63054507
methyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate
CID 63030284
ethyl 2-(cyclopropylamino)-4-(N,2-dimethylanilino)butanoate
CID 63053643
ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate
CID 63033565
2-(cyclopropylamino)-4-(2-fluoro-N-methylanilino)butanoic acid
CID 55145096
ethyl 4-[methyl(3-methylbutyl)amino]-2-(propylamino)butanoate
CID 63055201
ethyl 2-(propylamino)pentanoate
CID 21021838
2-fluoro-N-methyl-N-propylaniline
CID 67818828

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluoro-N-methylanilino)-2-(propylamino)butanoate?
The IUPAC name of ethyl 4-(2-fluoro-N-methylanilino)-2-(propylamino)butanoate (CID 63053989) is ethyl 4-(2-fluoro-N-methylanilino)-2-(propylamino)butanoate.
What is the SMILES notation for ethyl 4-(2-fluoro-N-methylanilino)-2-(propylamino)butanoate?
The canonical SMILES for ethyl 4-(2-fluoro-N-methylanilino)-2-(propylamino)butanoate is CCCNC(CCN(C)c1ccccc1F)C(=O)OCC.
What is the InChIKey of ethyl 4-(2-fluoro-N-methylanilino)-2-(propylamino)butanoate?
The InChIKey is BGCCWQQAFDSOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-4-11-18-14(16(20)21-5-2)10-12-19(3)15-9-7-6-8-13(15)17/h6-9,14,18H,4-5,10-12H2,1-3H3.
What are the key properties of ethyl 4-(2-fluoro-N-methylanilino)-2-(propylamino)butanoate?
ethyl 4-(2-fluoro-N-methylanilino)-2-(propylamino)butanoate has a molecular weight of 296.39 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoro-N-methylanilino)-2-(propylamino)butanoate is sourced from PubChem (CID 63053989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).