ethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate

C17H27FN2O2 — CID 84753981

IUPACethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate
SMILESCCCCNCc1ccc(F)c(N(C)CCC(=O)OCC)c1
InChIInChI=1S/C17H27FN2O2/c1-4-6-10-19-13-14-7-8-15(18)16(12-14)20(3)11-9-17(21)22-5-2/h7-8,12,19H,4-6,9-11,13H2,1-3H3
InChIKeyMHADACNRQDNTOJ-UHFFFAOYSA-N
MW310.41 g/mol
LogP3.10
Rot. Bonds10

About ethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate

ethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate (PubChem CID 84753981) has the molecular formula C17H27FN2O2 and a molecular weight of 310.41 g/mol. Its IUPAC name is ethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate
PubChem CID84753981
Molecular FormulaC17H27FN2O2
Molecular Weight310.41 g/mol
Exact Mass310.21
IUPAC Nameethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate
SMILESCCCCNCc1ccc(F)c(N(C)CCC(=O)OCC)c1
InChIInChI=1S/C17H27FN2O2/c1-4-6-10-19-13-14-7-8-15(18)16(12-14)20(3)11-9-17(21)22-5-2/h7-8,12,19H,4-6,9-11,13H2,1-3H3
InChIKeyMHADACNRQDNTOJ-UHFFFAOYSA-N
XLogP3.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-difluorophenyl)methylamino]propyl butanoate
CID 82532984
ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
CID 64580460
N-butyl-2-fluoro-N-methyl-5-[(prop-2-enylamino)methyl]aniline
CID 84753849
5-[(3-ethoxypropylamino)methyl]-2-fluoro-N,N-dimethylaniline
CID 84747186
ethyl 3-[(3,4-difluorophenyl)methyl-methylamino]propanoate
CID 113221274
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate
CID 58622846
N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 84753829
ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246
ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate
CID 60721361
ethyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate
CID 62011631
4-[2-[[4-fluoro-3-[2-hydroxyethyl(methyl)amino]phenyl]methylamino]ethyl]phenol
CID 84746988

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate?
The IUPAC name of ethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate (CID 84753981) is ethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate.
What is the SMILES notation for ethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate?
The canonical SMILES for ethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate is CCCCNCc1ccc(F)c(N(C)CCC(=O)OCC)c1.
What is the InChIKey of ethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate?
The InChIKey is MHADACNRQDNTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O2/c1-4-6-10-19-13-14-7-8-15(18)16(12-14)20(3)11-9-17(21)22-5-2/h7-8,12,19H,4-6,9-11,13H2,1-3H3.
What are the key properties of ethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate?
ethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate has a molecular weight of 310.41 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate is sourced from PubChem (CID 84753981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).