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

C18H29NO4 — CID 69268164

IUPAC2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid
SMILESCCOc1ccc(OCC)c(C(C)C(C)CC(CN)C(=O)O)c1
InChIInChI=1S/C18H29NO4/c1-5-22-15-7-8-17(23-6-2)16(10-15)13(4)12(3)9-14(11-19)18(20)21/h7-8,10,12-14H,5-6,9,11,19H2,1-4H3,(H,20,21)
InChIKeyVKPRISVJQRAHIM-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.27
Rot. Bonds10

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

2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid (PubChem CID 69268164) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid
PubChem CID69268164
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid
SMILESCCOc1ccc(OCC)c(C(C)C(C)CC(CN)C(=O)O)c1
InChIInChI=1S/C18H29NO4/c1-5-22-15-7-8-17(23-6-2)16(10-15)13(4)12(3)9-14(11-19)18(20)21/h7-8,10,12-14H,5-6,9,11,19H2,1-4H3,(H,20,21)
InChIKeyVKPRISVJQRAHIM-UHFFFAOYSA-N
XLogP3.27
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-5-(2,4-diethoxyphenyl)-4-methylhexanoic acid
CID 69268119
(1R)-2-amino-1-(2,5-diethoxyphenyl)ethanol
CID 54307372
(1S)-1-(2,5-diethoxyphenyl)ethane-1,2-diamine
CID 66517495
1-(2,5-diethoxyphenyl)ethane-1,2-diamine
CID 77131156
2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid
CID 69267992
1,4-diethoxy-2-propan-2-ylbenzene
CID 129196403
2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol
CID 83942792
2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid
CID 69269613
1,4-diethoxy-2-(3-methylhept-4-yn-2-yl)benzene
CID 83942853
2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid
CID 69267130
1-chloro-1-(2,5-diethoxyphenyl)propan-2-one
CID 166641878
N-(2,5-diethoxyphenyl)-2-(propan-2-ylamino)acetamide
CID 60703669

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid?
The IUPAC name of 2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid (CID 69268164) is 2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid?
The canonical SMILES for 2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid is CCOc1ccc(OCC)c(C(C)C(C)CC(CN)C(=O)O)c1.
What is the InChIKey of 2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid?
The InChIKey is VKPRISVJQRAHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-5-22-15-7-8-17(23-6-2)16(10-15)13(4)12(3)9-14(11-19)18(20)21/h7-8,10,12-14H,5-6,9,11,19H2,1-4H3,(H,20,21).
What are the key properties of 2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid?
2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid has a molecular weight of 323.43 g/mol, XLogP of 3.27, 10 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-diethoxyphenyl)-4-methylhexanoic acid is sourced from PubChem (CID 69268164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).