3-[(3,4-difluorophenyl)methylamino]propyl butanoate

C14H19F2NO2 — CID 82532984

IUPAC3-[(3,4-difluorophenyl)methylamino]propyl butanoate
SMILESCCCC(=O)OCCCNCc1ccc(F)c(F)c1
InChIInChI=1S/C14H19F2NO2/c1-2-4-14(18)19-8-3-7-17-10-11-5-6-12(15)13(16)9-11/h5-6,9,17H,2-4,7-8,10H2,1H3
InChIKeyCCICUMWDRJUELC-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.79
Rot. Bonds8

About 3-[(3,4-difluorophenyl)methylamino]propyl butanoate

3-[(3,4-difluorophenyl)methylamino]propyl butanoate (PubChem CID 82532984) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methylamino]propyl butanoate.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methylamino]propyl butanoate
PubChem CID82532984
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name3-[(3,4-difluorophenyl)methylamino]propyl butanoate
SMILESCCCC(=O)OCCCNCc1ccc(F)c(F)c1
InChIInChI=1S/C14H19F2NO2/c1-2-4-14(18)19-8-3-7-17-10-11-5-6-12(15)13(16)9-11/h5-6,9,17H,2-4,7-8,10H2,1H3
InChIKeyCCICUMWDRJUELC-UHFFFAOYSA-N
XLogP2.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(3,4-difluorophenyl)propanoate
CID 112727101
methyl 3-[(3,4-difluorophenyl)methylamino]propanoate
CID 43088323
2-[(4-fluorophenyl)methylamino]ethyl pentanoate
CID 82533215
3-[(2-methylphenyl)methylamino]propyl butanoate
CID 82533269
butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 55086734
ethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate
CID 84753981
ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
CID 64580460
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate
CID 110474199
3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate
CID 82533468
3-(propylamino)propyl 3,4-difluorobenzoate
CID 82532695
3-[(2-methoxyphenyl)methylamino]propyl butanoate
CID 82533093

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methylamino]propyl butanoate?
The IUPAC name of 3-[(3,4-difluorophenyl)methylamino]propyl butanoate (CID 82532984) is 3-[(3,4-difluorophenyl)methylamino]propyl butanoate.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methylamino]propyl butanoate?
The canonical SMILES for 3-[(3,4-difluorophenyl)methylamino]propyl butanoate is CCCC(=O)OCCCNCc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methylamino]propyl butanoate?
The InChIKey is CCICUMWDRJUELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-2-4-14(18)19-8-3-7-17-10-11-5-6-12(15)13(16)9-11/h5-6,9,17H,2-4,7-8,10H2,1H3.
What are the key properties of 3-[(3,4-difluorophenyl)methylamino]propyl butanoate?
3-[(3,4-difluorophenyl)methylamino]propyl butanoate has a molecular weight of 271.31 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methylamino]propyl butanoate is sourced from PubChem (CID 82532984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).