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

C15H23NO3 — CID 106509400

IUPACmethyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate
SMILESCOCCCC(CN)(C(=O)OC)c1cccc(C)c1
InChIInChI=1S/C15H23NO3/c1-12-6-4-7-13(10-12)15(11-16,14(17)19-3)8-5-9-18-2/h4,6-7,10H,5,8-9,11,16H2,1-3H3
InChIKeyBOFOMWTVXBWCMC-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.79
Rot. Bonds7

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

methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate (PubChem CID 106509400) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate
PubChem CID106509400
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate
SMILESCOCCCC(CN)(C(=O)OC)c1cccc(C)c1
InChIInChI=1S/C15H23NO3/c1-12-6-4-7-13(10-12)15(11-16,14(17)19-3)8-5-9-18-2/h4,6-7,10H,5,8-9,11,16H2,1-3H3
InChIKeyBOFOMWTVXBWCMC-UHFFFAOYSA-N
XLogP1.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.79
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-ethoxy-2-(3-methylphenyl)pentanoate
CID 106509370
methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate
CID 106706861
2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid
CID 106490721
2-(aminomethyl)-5-methoxy-2-phenylpentanoic acid
CID 106489362
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
methyl 2-(aminomethyl)-5-fluoro-2-phenylpentanoate
CID 106489227
2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid
CID 106490782
ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate
CID 106490323
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
CID 106509489
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate
CID 106509496
2-(aminomethyl)-5-(2-methoxyethoxy)-2-phenylpentanoic acid
CID 106489358
methyl 2-(aminomethyl)-2-(4-methylphenyl)pentanoate
CID 106509339

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate?
The IUPAC name of methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate (CID 106509400) is methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate?
The canonical SMILES for methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate is COCCCC(CN)(C(=O)OC)c1cccc(C)c1.
What is the InChIKey of methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate?
The InChIKey is BOFOMWTVXBWCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-12-6-4-7-13(10-12)15(11-16,14(17)19-3)8-5-9-18-2/h4,6-7,10H,5,8-9,11,16H2,1-3H3.
What are the key properties of methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate?
methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate has a molecular weight of 265.35 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate is sourced from PubChem (CID 106509400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).