2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid

C11H23NO3 — CID 142270027

IUPAC2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid
SMILESCCOCCC(C)CCC(CN)C(=O)O
InChIInChI=1S/C11H23NO3/c1-3-15-7-6-9(2)4-5-10(8-12)11(13)14/h9-10H,3-8,12H2,1-2H3,(H,13,14)
InChIKeyYKXBFSDTEFTXMN-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.49
Rot. Bonds9

About 2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid

2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid (PubChem CID 142270027) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid
PubChem CID142270027
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid
SMILESCCOCCC(C)CCC(CN)C(=O)O
InChIInChI=1S/C11H23NO3/c1-3-15-7-6-9(2)4-5-10(8-12)11(13)14/h9-10H,3-8,12H2,1-2H3,(H,13,14)
InChIKeyYKXBFSDTEFTXMN-UHFFFAOYSA-N
XLogP1.49
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-2-(aminomethyl)-5-methylheptanoic acid
CID 142755438
5-ethoxy-3-methylpentan-1-amine
CID 87063287
5-ethoxy-2-(2-ethoxyethyl)pentanoic acid
CID 121219340
2-(aminomethyl)-5,6-dimethylheptanoic acid
CID 142907975
(2S)-2-(aminomethyl)-5-ethylheptanoic acid
CID 11845860
2-(2-ethoxyethyl)-4-oxopentanoic acid
CID 57157218
2-(aminomethyl)-4-methoxybutanoic acid;hydrochloride
CID 66545696
2-(aminomethyl)-5-methyl-6-phenylmethoxyhexanoic acid
CID 139389936
4-amino-2-(ethoxymethyl)butanoic acid
CID 104680964
2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate
CID 150260074
(2R)-2-(aminomethyl)-8-cyclohexyl-5-methyloctanoic acid
CID 68870826
2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 172850156

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid?
The IUPAC name of 2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid (CID 142270027) is 2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid.
What is the SMILES notation for 2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid?
The canonical SMILES for 2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid is CCOCCC(C)CCC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid?
The InChIKey is YKXBFSDTEFTXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-3-15-7-6-9(2)4-5-10(8-12)11(13)14/h9-10H,3-8,12H2,1-2H3,(H,13,14).
What are the key properties of 2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid?
2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid has a molecular weight of 217.31 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid is sourced from PubChem (CID 142270027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).