3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid

C14H21NO2 — CID 142774633

IUPAC3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(C)cc1CN
InChIInChI=1S/C14H21NO2/c1-3-4-11(8-14(16)17)13-6-5-10(2)7-12(13)9-15/h5-7,11H,3-4,8-9,15H2,1-2H3,(H,16,17)
InChIKeyOMLXJWVEVYDDKG-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.81
Rot. Bonds6

About 3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid

3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid (PubChem CID 142774633) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid.

Molecular Properties

Compound Name3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid
PubChem CID142774633
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(C)cc1CN
InChIInChI=1S/C14H21NO2/c1-3-4-11(8-14(16)17)13-6-5-10(2)7-12(13)9-15/h5-7,11H,3-4,8-9,15H2,1-2H3,(H,16,17)
InChIKeyOMLXJWVEVYDDKG-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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Related Compounds

3-(2-methoxy-5-methylphenyl)hexanoic acid
CID 112501926
3-(4-methylphenyl)hexanoic acid
CID 23456891
3-(5-methyl-1H-indol-3-yl)hexanoic acid
CID 142468464
3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid
CID 83959167
1-heptan-4-yl-2,4-dimethylbenzene
CID 142336118
1-(2-ethyl-4-methylphenyl)butan-1-ol
CID 167052415
3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid
CID 116942779
(2-heptan-4-yl-4,5-dimethylphenyl)methanamine
CID 139964596
2-(2,4-dimethylphenyl)hexanoic acid
CID 69334667
3-(2,3,4-triethoxyphenyl)hexanoic acid
CID 83958183
3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid
CID 83949778
N-(1-aminopentan-2-yl)-2-(2,5-dimethylphenyl)acetamide
CID 65191208

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid?
The IUPAC name of 3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid (CID 142774633) is 3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid.
What is the SMILES notation for 3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid?
The canonical SMILES for 3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid is CCCC(CC(=O)O)c1ccc(C)cc1CN.
What is the InChIKey of 3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid?
The InChIKey is OMLXJWVEVYDDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-4-11(8-14(16)17)13-6-5-10(2)7-12(13)9-15/h5-7,11H,3-4,8-9,15H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid?
3-[2-(aminomethyl)-4-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 3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid is sourced from PubChem (CID 142774633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).