ethane;4-(ethylamino)-1-methylcyclohepta-2,4,6-triene-1-carboxylic acid

C13H21NO2 — CID 145400780

IUPACethane;4-(ethylamino)-1-methylcyclohepta-2,4,6-triene-1-carboxylic acid
SMILESCC.CCNC1=CC=CC(C)(C(=O)O)C=C1
InChIInChI=1S/C11H15NO2.C2H6/c1-3-12-9-5-4-7-11(2,8-6-9)10(13)14;1-2/h4-8,12H,3H2,1-2H3,(H,13,14);1-2H3
InChIKeyJUXJKGACYFPOCE-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.72
Rot. Bonds3

About ethane;4-(ethylamino)-1-methylcyclohepta-2,4,6-triene-1-carboxylic acid

ethane;4-(ethylamino)-1-methylcyclohepta-2,4,6-triene-1-carboxylic acid (PubChem CID 145400780) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethane;4-(ethylamino)-1-methylcyclohepta-2,4,6-triene-1-carboxylic acid.

Molecular Properties

Compound Nameethane;4-(ethylamino)-1-methylcyclohepta-2,4,6-triene-1-carboxylic acid
PubChem CID145400780
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethane;4-(ethylamino)-1-methylcyclohepta-2,4,6-triene-1-carboxylic acid
SMILESCC.CCNC1=CC=CC(C)(C(=O)O)C=C1
InChIInChI=1S/C11H15NO2.C2H6/c1-3-12-9-5-4-7-11(2,8-6-9)10(13)14;1-2/h4-8,12H,3H2,1-2H3,(H,13,14);1-2H3
InChIKeyJUXJKGACYFPOCE-UHFFFAOYSA-N
XLogP2.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(ethylamino)-1-methylcyclohepta-2,4,6-triene-1-carboxylic acid?
The IUPAC name of ethane;4-(ethylamino)-1-methylcyclohepta-2,4,6-triene-1-carboxylic acid (CID 145400780) is ethane;4-(ethylamino)-1-methylcyclohepta-2,4,6-triene-1-carboxylic acid.
What is the SMILES notation for ethane;4-(ethylamino)-1-methylcyclohepta-2,4,6-triene-1-carboxylic acid?
The canonical SMILES for ethane;4-(ethylamino)-1-methylcyclohepta-2,4,6-triene-1-carboxylic acid is CC.CCNC1=CC=CC(C)(C(=O)O)C=C1.
What is the InChIKey of ethane;4-(ethylamino)-1-methylcyclohepta-2,4,6-triene-1-carboxylic acid?
The InChIKey is JUXJKGACYFPOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C2H6/c1-3-12-9-5-4-7-11(2,8-6-9)10(13)14;1-2/h4-8,12H,3H2,1-2H3,(H,13,14);1-2H3.
What are the key properties of ethane;4-(ethylamino)-1-methylcyclohepta-2,4,6-triene-1-carboxylic acid?
ethane;4-(ethylamino)-1-methylcyclohepta-2,4,6-triene-1-carboxylic acid has a molecular weight of 223.32 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(ethylamino)-1-methylcyclohepta-2,4,6-triene-1-carboxylic acid is sourced from PubChem (CID 145400780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).