1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid

C12H22N4O2 — CID 107449457

IUPAC1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCCC(NCCN=[N+]=[N-])(C(=O)O)C1
InChIInChI=1S/C12H22N4O2/c1-9(2)10-4-3-5-12(8-10,11(17)18)14-6-7-15-16-13/h9-10,14H,3-8H2,1-2H3,(H,17,18)
InChIKeyMGLGWMHYEQHQAL-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.56
Rot. Bonds6

About 1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid

1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 107449457) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID107449457
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCCC(NCCN=[N+]=[N-])(C(=O)O)C1
InChIInChI=1S/C12H22N4O2/c1-9(2)10-4-3-5-12(8-10,11(17)18)14-6-7-15-16-13/h9-10,14H,3-8H2,1-2H3,(H,17,18)
InChIKeyMGLGWMHYEQHQAL-UHFFFAOYSA-N
XLogP2.56
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.56
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'}

Analyze 1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-azidoethylamino)cyclopentane-1-carboxylic acid
CID 66189809
1-[2-(diethylamino)ethylamino]-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 107449379
1-(2-azidoethylamino)cyclopropane-1-carboxylic acid
CID 103439548
1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 66190207
1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid
CID 106873196
1-(2-azidoethylamino)-3,3-dimethylcyclohexane-1-carboxylic acid
CID 66190198
1-(2-azidoethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 66189204
1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide
CID 66189078
1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 66189996
1-(cyclopropylamino)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563390
1-(2-azidoethylamino)-2,3-dimethylcyclohexane-1-carboxylic acid
CID 66188811
3-(2-azidoethylamino)thiolane-3-carboxylic acid
CID 66190209

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid (CID 107449457) is 1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)C1CCCC(NCCN=[N+]=[N-])(C(=O)O)C1.
What is the InChIKey of 1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is MGLGWMHYEQHQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-9(2)10-4-3-5-12(8-10,11(17)18)14-6-7-15-16-13/h9-10,14H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid?
1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 107449457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).