1-(2-azidoethylamino)-2,3-dimethylcyclohexane-1-carboxylic acid

C11H20N4O2 — CID 66188811

IUPAC1-(2-azidoethylamino)-2,3-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NCCN=[N+]=[N-])(C(=O)O)C1C
InChIInChI=1S/C11H20N4O2/c1-8-4-3-5-11(9(8)2,10(16)17)13-6-7-14-15-12/h8-9,13H,3-7H2,1-2H3,(H,16,17)
InChIKeyIUNXUFIPNQTNIK-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.17
Rot. Bonds5

About 1-(2-azidoethylamino)-2,3-dimethylcyclohexane-1-carboxylic acid

1-(2-azidoethylamino)-2,3-dimethylcyclohexane-1-carboxylic acid (PubChem CID 66188811) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 1-(2-azidoethylamino)-2,3-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-azidoethylamino)-2,3-dimethylcyclohexane-1-carboxylic acid
PubChem CID66188811
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name1-(2-azidoethylamino)-2,3-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NCCN=[N+]=[N-])(C(=O)O)C1C
InChIInChI=1S/C11H20N4O2/c1-8-4-3-5-11(9(8)2,10(16)17)13-6-7-14-15-12/h8-9,13H,3-7H2,1-2H3,(H,16,17)
InChIKeyIUNXUFIPNQTNIK-UHFFFAOYSA-N
XLogP2.17
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethylamino)-2,3-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-azidoethylamino)-2,3-dimethylcyclohexane-1-carboxylic acid (CID 66188811) is 1-(2-azidoethylamino)-2,3-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-azidoethylamino)-2,3-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-azidoethylamino)-2,3-dimethylcyclohexane-1-carboxylic acid is CC1CCCC(NCCN=[N+]=[N-])(C(=O)O)C1C.
What is the InChIKey of 1-(2-azidoethylamino)-2,3-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is IUNXUFIPNQTNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-8-4-3-5-11(9(8)2,10(16)17)13-6-7-14-15-12/h8-9,13H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-azidoethylamino)-2,3-dimethylcyclohexane-1-carboxylic acid?
1-(2-azidoethylamino)-2,3-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 240.31 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethylamino)-2,3-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 66188811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).