methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate

C16H24FNO3 — CID 106490844

IUPACmethyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate
SMILESCCCCOCCC(CN)(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C16H24FNO3/c1-3-4-10-21-11-9-16(12-18,15(19)20-2)13-5-7-14(17)8-6-13/h5-8H,3-4,9-12,18H2,1-2H3
InChIKeyJCUMGDDHUXMUOR-UHFFFAOYSA-N
MW297.37 g/mol
LogP2.40
Rot. Bonds9

About methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate

methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate (PubChem CID 106490844) has the molecular formula C16H24FNO3 and a molecular weight of 297.37 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate
PubChem CID106490844
Molecular FormulaC16H24FNO3
Molecular Weight297.37 g/mol
Exact Mass297.17
IUPAC Namemethyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate
SMILESCCCCOCCC(CN)(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C16H24FNO3/c1-3-4-10-21-11-9-16(12-18,15(19)20-2)13-5-7-14(17)8-6-13/h5-8H,3-4,9-12,18H2,1-2H3
InChIKeyJCUMGDDHUXMUOR-UHFFFAOYSA-N
XLogP2.40
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 52.40
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

methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate
CID 106490831
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
CID 106509489
methyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate
CID 106490863
methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate
CID 106509042
methyl 2-(aminomethyl)-2-(4-methylphenyl)pentanoate
CID 106509339
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
methyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate
CID 106490862
2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid
CID 106490980
methyl 2-(aminomethyl)-5-fluoro-2-phenylpentanoate
CID 106489227
2-(aminomethyl)-2-(4-fluorophenyl)nonanoic acid
CID 106490906
methyl 3-amino-2-(4-fluorophenyl)-2-methylpropanoate
CID 86811738
methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate
CID 106509351

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate?
The IUPAC name of methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate (CID 106490844) is methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate?
The canonical SMILES for methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate is CCCCOCCC(CN)(C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate?
The InChIKey is JCUMGDDHUXMUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO3/c1-3-4-10-21-11-9-16(12-18,15(19)20-2)13-5-7-14(17)8-6-13/h5-8H,3-4,9-12,18H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate?
methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate has a molecular weight of 297.37 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate is sourced from PubChem (CID 106490844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).