2-[3-(aminomethyl)-5-methylphenyl]hexanoic acid

C14H21NO2 — CID 152504708

IUPAC2-[3-(aminomethyl)-5-methylphenyl]hexanoic acid
SMILESCCCCC(C(=O)O)c1cc(C)cc(CN)c1
InChIInChI=1S/C14H21NO2/c1-3-4-5-13(14(16)17)12-7-10(2)6-11(8-12)9-15/h6-8,13H,3-5,9,15H2,1-2H3,(H,16,17)
InChIKeyYEEYYVLHZVXTPH-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.81
Rot. Bonds6

About 2-[3-(aminomethyl)-5-methylphenyl]hexanoic acid

2-[3-(aminomethyl)-5-methylphenyl]hexanoic acid (PubChem CID 152504708) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-5-methylphenyl]hexanoic acid.

Molecular Properties

Compound Name2-[3-(aminomethyl)-5-methylphenyl]hexanoic acid
PubChem CID152504708
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-[3-(aminomethyl)-5-methylphenyl]hexanoic acid
SMILESCCCCC(C(=O)O)c1cc(C)cc(CN)c1
InChIInChI=1S/C14H21NO2/c1-3-4-5-13(14(16)17)12-7-10(2)6-11(8-12)9-15/h6-8,13H,3-5,9,15H2,1-2H3,(H,16,17)
InChIKeyYEEYYVLHZVXTPH-UHFFFAOYSA-N
XLogP2.81
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-5-methylphenyl]hexanoic acid?
The IUPAC name of 2-[3-(aminomethyl)-5-methylphenyl]hexanoic acid (CID 152504708) is 2-[3-(aminomethyl)-5-methylphenyl]hexanoic acid.
What is the SMILES notation for 2-[3-(aminomethyl)-5-methylphenyl]hexanoic acid?
The canonical SMILES for 2-[3-(aminomethyl)-5-methylphenyl]hexanoic acid is CCCCC(C(=O)O)c1cc(C)cc(CN)c1.
What is the InChIKey of 2-[3-(aminomethyl)-5-methylphenyl]hexanoic acid?
The InChIKey is YEEYYVLHZVXTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-4-5-13(14(16)17)12-7-10(2)6-11(8-12)9-15/h6-8,13H,3-5,9,15H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-(aminomethyl)-5-methylphenyl]hexanoic acid?
2-[3-(aminomethyl)-5-methylphenyl]hexanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-5-methylphenyl]hexanoic acid is sourced from PubChem (CID 152504708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).