methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate

C16H25NO3 — CID 106509370

IUPACmethyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate
SMILESCCOCCCC(CN)(C(=O)OC)c1cccc(C)c1
InChIInChI=1S/C16H25NO3/c1-4-20-10-6-9-16(12-17,15(18)19-3)14-8-5-7-13(2)11-14/h5,7-8,11H,4,6,9-10,12,17H2,1-3H3
InChIKeyPUQOGNPCIYPVMK-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.18
Rot. Bonds8

About methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate

methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate (PubChem CID 106509370) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate
PubChem CID106509370
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate
SMILESCCOCCCC(CN)(C(=O)OC)c1cccc(C)c1
InChIInChI=1S/C16H25NO3/c1-4-20-10-6-9-16(12-17,15(18)19-3)14-8-5-7-13(2)11-14/h5,7-8,11H,4,6,9-10,12,17H2,1-3H3
InChIKeyPUQOGNPCIYPVMK-UHFFFAOYSA-N
XLogP2.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.18
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)-5-methoxy-2-(3-methylphenyl)pentanoate
CID 106509400
methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate
CID 106706861
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
CID 106509489
methyl 2-(aminomethyl)-3-ethoxy-2-phenylpropanoate
CID 106489257
methyl 2-(aminomethyl)-5-fluoro-2-phenylpentanoate
CID 106489227
2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid
CID 106490782
2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid
CID 106490721
1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene
CID 79455743
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate
CID 106490298
methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate
CID 106490844

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate?
The IUPAC name of methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate (CID 106509370) is methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate?
The canonical SMILES for methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate is CCOCCCC(CN)(C(=O)OC)c1cccc(C)c1.
What is the InChIKey of methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate?
The InChIKey is PUQOGNPCIYPVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-20-10-6-9-16(12-17,15(18)19-3)14-8-5-7-13(2)11-14/h5,7-8,11H,4,6,9-10,12,17H2,1-3H3.
What are the key properties of methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate?
methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate has a molecular weight of 279.38 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate is sourced from PubChem (CID 106509370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).