2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid

C19H31NO5 — CID 69267992

IUPAC2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid
SMILESCCOc1cc(OCC)c(C(CC)CC(CN)C(=O)O)c(OCC)c1
InChIInChI=1S/C19H31NO5/c1-5-13(9-14(12-20)19(21)22)18-16(24-7-3)10-15(23-6-2)11-17(18)25-8-4/h10-11,13-14H,5-9,12,20H2,1-4H3,(H,21,22)
InChIKeyRDUUXCMEDRHSAE-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.43
Rot. Bonds12

About 2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid

2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid (PubChem CID 69267992) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid
PubChem CID69267992
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid
SMILESCCOc1cc(OCC)c(C(CC)CC(CN)C(=O)O)c(OCC)c1
InChIInChI=1S/C19H31NO5/c1-5-13(9-14(12-20)19(21)22)18-16(24-7-3)10-15(23-6-2)11-17(18)25-8-4/h10-11,13-14H,5-9,12,20H2,1-4H3,(H,21,22)
InChIKeyRDUUXCMEDRHSAE-UHFFFAOYSA-N
XLogP3.43
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-5-(2,4-diethoxyphenyl)-4-methylhexanoic acid
CID 69268119
2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid
CID 69268808
2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid
CID 69268164
2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid
CID 69267130
2-(aminomethyl)-4-(4-ethoxy-2,6-dimethylphenyl)hexan-1-ol
CID 83940191
2-(aminomethyl)-4-(3-methoxyphenyl)hexanoic acid
CID 69269480
2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid
CID 69268153
2-(aminomethyl)-4-(2-fluorophenyl)hexanoic acid
CID 69267183
(2,4,6-triethoxyphenyl)methanamine
CID 95421482
2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid
CID 69268091
2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid
CID 69269613
2-(aminomethyl)-4-(2,4-dimethoxyphenyl)pentanoic acid
CID 69271867

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid?
The IUPAC name of 2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid (CID 69267992) is 2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid is CCOc1cc(OCC)c(C(CC)CC(CN)C(=O)O)c(OCC)c1.
What is the InChIKey of 2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid?
The InChIKey is RDUUXCMEDRHSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO5/c1-5-13(9-14(12-20)19(21)22)18-16(24-7-3)10-15(23-6-2)11-17(18)25-8-4/h10-11,13-14H,5-9,12,20H2,1-4H3,(H,21,22).
What are the key properties of 2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid?
2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid has a molecular weight of 353.46 g/mol, XLogP of 3.43, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid is sourced from PubChem (CID 69267992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).