2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid

C16H25NO4 — CID 69267988

IUPAC2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid
SMILESCOc1ccc(OC)c(C(C)C(C)CC(CN)C(=O)O)c1
InChIInChI=1S/C16H25NO4/c1-10(7-12(9-17)16(18)19)11(2)14-8-13(20-3)5-6-15(14)21-4/h5-6,8,10-12H,7,9,17H2,1-4H3,(H,18,19)
InChIKeyHXAVEKFUSRQTGI-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.49
Rot. Bonds8

About 2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid

2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid (PubChem CID 69267988) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid
PubChem CID69267988
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid
SMILESCOc1ccc(OC)c(C(C)C(C)CC(CN)C(=O)O)c1
InChIInChI=1S/C16H25NO4/c1-10(7-12(9-17)16(18)19)11(2)14-8-13(20-3)5-6-15(14)21-4/h5-6,8,10-12H,7,9,17H2,1-4H3,(H,18,19)
InChIKeyHXAVEKFUSRQTGI-UHFFFAOYSA-N
XLogP2.49
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid
CID 69268164
2-(aminomethyl)-4-(2,4-dimethoxyphenyl)pentanoic acid
CID 69271867
2-(aminomethyl)-5-(2,4-diethoxyphenyl)-4-methylhexanoic acid
CID 69268119
2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid
CID 69269674
methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate
CID 66289214
1-(2,5-dimethoxyphenyl)-2-methylpropane-1,3-diamine
CID 116933051
(2S,3S)-3-(2,5-dimethoxyphenyl)butan-2-ol
CID 10420642
2-(2,5-dimethoxyphenyl)-4-methylpentan-1-amine
CID 112508412
2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid
CID 69267216
2-[1-(2,5-dimethoxyphenyl)ethoxy]acetic acid
CID 112514494
dimethyl 2-(2,5-dimethoxyphenyl)propanedioate
CID 94278774
benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate
CID 18370526

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid?
The IUPAC name of 2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid (CID 69267988) is 2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid?
The canonical SMILES for 2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid is COc1ccc(OC)c(C(C)C(C)CC(CN)C(=O)O)c1.
What is the InChIKey of 2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid?
The InChIKey is HXAVEKFUSRQTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-10(7-12(9-17)16(18)19)11(2)14-8-13(20-3)5-6-15(14)21-4/h5-6,8,10-12H,7,9,17H2,1-4H3,(H,18,19).
What are the key properties of 2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid?
2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid is sourced from PubChem (CID 69267988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).