methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate

C17H26FNO2 — CID 106490831

IUPACmethyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate
SMILESCCCCCCCC(CN)(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C17H26FNO2/c1-3-4-5-6-7-12-17(13-19,16(20)21-2)14-8-10-15(18)11-9-14/h8-11H,3-7,12-13,19H2,1-2H3
InChIKeyBJPXHXZAIUYKDN-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.56
Rot. Bonds9

About methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate

methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate (PubChem CID 106490831) has the molecular formula C17H26FNO2 and a molecular weight of 295.40 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate
PubChem CID106490831
Molecular FormulaC17H26FNO2
Molecular Weight295.40 g/mol
Exact Mass295.19
IUPAC Namemethyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate
SMILESCCCCCCCC(CN)(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C17H26FNO2/c1-3-4-5-6-7-12-17(13-19,16(20)21-2)14-8-10-15(18)11-9-14/h8-11H,3-7,12-13,19H2,1-2H3
InChIKeyBJPXHXZAIUYKDN-UHFFFAOYSA-N
XLogP3.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.56
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

methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate
CID 106490844
2-(aminomethyl)-2-(4-fluorophenyl)nonanoic acid
CID 106490906
2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid
CID 106490980
methyl 2-(aminomethyl)-2-(4-fluorophenyl)-5-hydroxy-5-methylhexanoate
CID 106490863
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
methyl 2-(aminomethyl)-2-(4-methylphenyl)pentanoate
CID 106509339
methyl 2-(aminomethyl)-2-(4-fluorophenyl)-4-hydroxypentanoate
CID 106490862
methyl 2-(aminomethyl)-5-fluoro-2-phenylpentanoate
CID 106489227
2-(aminomethyl)-2-(4-methylphenyl)nonanoic acid
CID 106509238
2-(aminomethyl)-2-(4-methylphenyl)octanoic acid
CID 106509248
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)-2-(4-fluorophenyl)nonanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate (CID 106490831) is methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate is CCCCCCCC(CN)(C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate?
The InChIKey is BJPXHXZAIUYKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO2/c1-3-4-5-6-7-12-17(13-19,16(20)21-2)14-8-10-15(18)11-9-14/h8-11H,3-7,12-13,19H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate?
methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate has a molecular weight of 295.40 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate is sourced from PubChem (CID 106490831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).