2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid

C19H31NO4 — CID 69268091

IUPAC2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid
SMILESCCOc1cccc(OCC)c1CCCC(C)CC(CN)C(=O)O
InChIInChI=1S/C19H31NO4/c1-4-23-17-10-7-11-18(24-5-2)16(17)9-6-8-14(3)12-15(13-20)19(21)22/h7,10-11,14-15H,4-6,8-9,12-13,20H2,1-3H3,(H,21,22)
InChIKeyGGVGAEVVKIDUOR-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.49
Rot. Bonds12

About 2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid

2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid (PubChem CID 69268091) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid
PubChem CID69268091
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid
SMILESCCOc1cccc(OCC)c1CCCC(C)CC(CN)C(=O)O
InChIInChI=1S/C19H31NO4/c1-4-23-17-10-7-11-18(24-5-2)16(17)9-6-8-14(3)12-15(13-20)19(21)22/h7,10-11,14-15H,4-6,8-9,12-13,20H2,1-3H3,(H,21,22)
InChIKeyGGVGAEVVKIDUOR-UHFFFAOYSA-N
XLogP3.49
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid
CID 69269613
2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid
CID 87760157
2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87761005
2-(aminomethyl)-4-methyl-7-[2,3,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87759970
2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid
CID 69269511
2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid
CID 69269674
2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid
CID 69266992
4-(2-ethoxy-6-hydroxyphenyl)butanoic acid
CID 117321755
2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid
CID 87759979
2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid
CID 69267130
2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid
CID 69268164
2-(aminomethyl)-5-(2,4-diethoxyphenyl)-4-methylhexanoic acid
CID 69268119

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid?
The IUPAC name of 2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid (CID 69268091) is 2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid.
What is the SMILES notation for 2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid?
The canonical SMILES for 2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid is CCOc1cccc(OCC)c1CCCC(C)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid?
The InChIKey is GGVGAEVVKIDUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-4-23-17-10-7-11-18(24-5-2)16(17)9-6-8-14(3)12-15(13-20)19(21)22/h7,10-11,14-15H,4-6,8-9,12-13,20H2,1-3H3,(H,21,22).
What are the key properties of 2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid?
2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid has a molecular weight of 337.46 g/mol, XLogP of 3.49, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid is sourced from PubChem (CID 69268091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).