2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid

C15H23NO4 — CID 106489385

IUPAC2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid
SMILESCOCCCOCCC(CN)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H23NO4/c1-19-9-5-10-20-11-8-15(12-16,14(17)18)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12,16H2,1H3,(H,17,18)
InChIKeyKETHPGIWLUSMGU-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.41
Rot. Bonds10

About 2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid

2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid (PubChem CID 106489385) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid
PubChem CID106489385
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid
SMILESCOCCCOCCC(CN)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H23NO4/c1-19-9-5-10-20-11-8-15(12-16,14(17)18)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12,16H2,1H3,(H,17,18)
InChIKeyKETHPGIWLUSMGU-UHFFFAOYSA-N
XLogP1.41
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-5-(2-methoxyethoxy)-2-phenylpentanoic acid
CID 106489358
2-(aminomethyl)-5-methoxy-2-phenylpentanoic acid
CID 106489362
2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid
CID 106489363
2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid
CID 106490625
1-amino-4-(2-methoxyethoxy)-1-phenylbutan-1-ol
CID 19098989
2-amino-3-[3-(2-methoxyethoxy)propoxy]-2-phenylpropanamide
CID 103404950
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
methyl 2-(aminomethyl)-3-ethoxy-2-phenylpropanoate
CID 106489257
methyl 2-(aminomethyl)-5-fluoro-2-phenylpentanoate
CID 106489227
methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate
CID 106490844
methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate
CID 106509042
2-(aminomethyl)-2-(3-fluorophenyl)-4-(3-methoxypropoxy)butan-1-ol
CID 106507132

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid?
The IUPAC name of 2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid (CID 106489385) is 2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid is COCCCOCCC(CN)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid?
The InChIKey is KETHPGIWLUSMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-19-9-5-10-20-11-8-15(12-16,14(17)18)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12,16H2,1H3,(H,17,18).
What are the key properties of 2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid?
2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid is sourced from PubChem (CID 106489385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).