1-(2-azidoethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid

C13H24N4O2 — CID 66189204

IUPAC1-(2-azidoethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(C)C)C(NCCN=[N+]=[N-])(C(=O)O)C1
InChIInChI=1S/C13H24N4O2/c1-9(2)11-5-4-10(3)8-13(11,12(18)19)15-6-7-16-17-14/h9-11,15H,4-8H2,1-3H3,(H,18,19)
InChIKeySAPLEJROPLGKRJ-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.80
Rot. Bonds6

About 1-(2-azidoethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid

1-(2-azidoethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 66189204) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(2-azidoethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-azidoethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID66189204
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name1-(2-azidoethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(C)C)C(NCCN=[N+]=[N-])(C(=O)O)C1
InChIInChI=1S/C13H24N4O2/c1-9(2)11-5-4-10(3)8-13(11,12(18)19)15-6-7-16-17-14/h9-11,15H,4-8H2,1-3H3,(H,18,19)
InChIKeySAPLEJROPLGKRJ-UHFFFAOYSA-N
XLogP2.80
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.80
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)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-azidoethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid (CID 66189204) is 1-(2-azidoethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-azidoethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-azidoethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid is CC1CCC(C(C)C)C(NCCN=[N+]=[N-])(C(=O)O)C1.
What is the InChIKey of 1-(2-azidoethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is SAPLEJROPLGKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-9(2)11-5-4-10(3)8-13(11,12(18)19)15-6-7-16-17-14/h9-11,15H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 1-(2-azidoethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
1-(2-azidoethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 268.36 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 66189204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).