2-(aminomethyl)-2-(4-methylphenyl)octanoic acid

C16H25NO2 — CID 106509248

IUPAC2-(aminomethyl)-2-(4-methylphenyl)octanoic acid
SMILESCCCCCCC(CN)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO2/c1-3-4-5-6-11-16(12-17,15(18)19)14-9-7-13(2)8-10-14/h7-10H,3-6,11-12,17H2,1-2H3,(H,18,19)
InChIKeyULBQVSZYVNDWOL-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.25
Rot. Bonds8

About 2-(aminomethyl)-2-(4-methylphenyl)octanoic acid

2-(aminomethyl)-2-(4-methylphenyl)octanoic acid (PubChem CID 106509248) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(4-methylphenyl)octanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(4-methylphenyl)octanoic acid
PubChem CID106509248
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-(aminomethyl)-2-(4-methylphenyl)octanoic acid
SMILESCCCCCCC(CN)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO2/c1-3-4-5-6-11-16(12-17,15(18)19)14-9-7-13(2)8-10-14/h7-10H,3-6,11-12,17H2,1-2H3,(H,18,19)
InChIKeyULBQVSZYVNDWOL-UHFFFAOYSA-N
XLogP3.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-2-(4-methylphenyl)nonanoic acid
CID 106509238
2-(aminomethyl)-2-(4-fluorophenyl)nonanoic acid
CID 106490906
2-(aminomethyl)-5-hydroxy-2-(4-methylphenyl)pentanoic acid
CID 106509245
2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid
CID 106490980
2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfonylbutanoic acid
CID 106509272
methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate
CID 106490831
methyl 2-(aminomethyl)-2-(4-methylphenyl)pentanoate
CID 106509339
2-(aminomethyl)-2-(4-methylphenyl)undecan-1-ol
CID 106508544
2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid
CID 106509226
2-(4-methylphenyl)octan-2-ol
CID 65144778
2-(aminomethyl)-2-(2-methylphenyl)hexanoic acid
CID 106509081
2-(aminomethyl)-2-(4-methylphenyl)-4-pyridin-3-ylbutanoic acid
CID 106509251

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(4-methylphenyl)octanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(4-methylphenyl)octanoic acid (CID 106509248) is 2-(aminomethyl)-2-(4-methylphenyl)octanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(4-methylphenyl)octanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(4-methylphenyl)octanoic acid is CCCCCCC(CN)(C(=O)O)c1ccc(C)cc1.
What is the InChIKey of 2-(aminomethyl)-2-(4-methylphenyl)octanoic acid?
The InChIKey is ULBQVSZYVNDWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-4-5-6-11-16(12-17,15(18)19)14-9-7-13(2)8-10-14/h7-10H,3-6,11-12,17H2,1-2H3,(H,18,19).
What are the key properties of 2-(aminomethyl)-2-(4-methylphenyl)octanoic acid?
2-(aminomethyl)-2-(4-methylphenyl)octanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(4-methylphenyl)octanoic acid is sourced from PubChem (CID 106509248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).