4-amino-4-[2-(diethylamino)ethyl]cyclohexa-1,5-diene-1-carboxylic acid

C13H22N2O2 — CID 154212959

IUPAC4-amino-4-[2-(diethylamino)ethyl]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCCN(CC)CCC1(N)C=CC(C(=O)O)=CC1
InChIInChI=1S/C13H22N2O2/c1-3-15(4-2)10-9-13(14)7-5-11(6-8-13)12(16)17/h5-7H,3-4,8-10,14H2,1-2H3,(H,16,17)
InChIKeyAMYZZJKTULMILK-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.39
Rot. Bonds6

About 4-amino-4-[2-(diethylamino)ethyl]cyclohexa-1,5-diene-1-carboxylic acid

4-amino-4-[2-(diethylamino)ethyl]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 154212959) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-amino-4-[2-(diethylamino)ethyl]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-amino-4-[2-(diethylamino)ethyl]cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID154212959
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-amino-4-[2-(diethylamino)ethyl]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCCN(CC)CCC1(N)C=CC(C(=O)O)=CC1
InChIInChI=1S/C13H22N2O2/c1-3-15(4-2)10-9-13(14)7-5-11(6-8-13)12(16)17/h5-7H,3-4,8-10,14H2,1-2H3,(H,16,17)
InChIKeyAMYZZJKTULMILK-UHFFFAOYSA-N
XLogP1.39
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[2-(diethylamino)ethyl]cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-amino-4-[2-(diethylamino)ethyl]cyclohexa-1,5-diene-1-carboxylic acid (CID 154212959) is 4-amino-4-[2-(diethylamino)ethyl]cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-amino-4-[2-(diethylamino)ethyl]cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-amino-4-[2-(diethylamino)ethyl]cyclohexa-1,5-diene-1-carboxylic acid is CCN(CC)CCC1(N)C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-amino-4-[2-(diethylamino)ethyl]cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is AMYZZJKTULMILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-3-15(4-2)10-9-13(14)7-5-11(6-8-13)12(16)17/h5-7H,3-4,8-10,14H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-4-[2-(diethylamino)ethyl]cyclohexa-1,5-diene-1-carboxylic acid?
4-amino-4-[2-(diethylamino)ethyl]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 238.33 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[2-(diethylamino)ethyl]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 154212959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).