1-(2-azidoethylamino)-2,4,4-trimethylcyclohexane-1-carbonitrile

C12H21N5 — CID 81321554

IUPAC1-(2-azidoethylamino)-2,4,4-trimethylcyclohexane-1-carbonitrile
SMILESCC1CC(C)(C)CCC1(C#N)NCCN=[N+]=[N-]
InChIInChI=1S/C12H21N5/c1-10-8-11(2,3)4-5-12(10,9-13)15-6-7-16-17-14/h10,15H,4-8H2,1-3H3
InChIKeySQFRAUJPSNXFPB-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.99
Rot. Bonds4

About 1-(2-azidoethylamino)-2,4,4-trimethylcyclohexane-1-carbonitrile

1-(2-azidoethylamino)-2,4,4-trimethylcyclohexane-1-carbonitrile (PubChem CID 81321554) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(2-azidoethylamino)-2,4,4-trimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-azidoethylamino)-2,4,4-trimethylcyclohexane-1-carbonitrile
PubChem CID81321554
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name1-(2-azidoethylamino)-2,4,4-trimethylcyclohexane-1-carbonitrile
SMILESCC1CC(C)(C)CCC1(C#N)NCCN=[N+]=[N-]
InChIInChI=1S/C12H21N5/c1-10-8-11(2,3)4-5-12(10,9-13)15-6-7-16-17-14/h10,15H,4-8H2,1-3H3
InChIKeySQFRAUJPSNXFPB-UHFFFAOYSA-N
XLogP2.99
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
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)-2,4,4-trimethylcyclohexane-1-carbonitrile 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)-2-methylcyclohexane-1-carbonitrile
CID 66190378
1-(2-azidoethylamino)-2,4-dimethylcyclohexane-1-carbonitrile
CID 66190184
1-(2-azidoethylamino)-4,4-dimethylcycloheptane-1-carbonitrile
CID 66189797
1-(2-azidoethylamino)-4-methylcyclohexane-1-carbonitrile
CID 66189386
1-(2-azidoethylamino)cyclopropane-1-carbonitrile
CID 103439456
3-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile
CID 82717414
2,4,4-trimethyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carbonitrile
CID 81321315
3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile
CID 79951037
1-(2-azidoethylamino)-4-propylcyclohexane-1-carbonitrile
CID 66189787
1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile
CID 66189285
1-(3-azidopropylamino)-4-methylcyclohexane-1-carbonitrile
CID 66189282
2,4,4-trimethyl-1-(prop-2-enylamino)cyclopentane-1-carbonitrile
CID 106661469

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethylamino)-2,4,4-trimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-azidoethylamino)-2,4,4-trimethylcyclohexane-1-carbonitrile (CID 81321554) is 1-(2-azidoethylamino)-2,4,4-trimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-azidoethylamino)-2,4,4-trimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-azidoethylamino)-2,4,4-trimethylcyclohexane-1-carbonitrile is CC1CC(C)(C)CCC1(C#N)NCCN=[N+]=[N-].
What is the InChIKey of 1-(2-azidoethylamino)-2,4,4-trimethylcyclohexane-1-carbonitrile?
The InChIKey is SQFRAUJPSNXFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1-10-8-11(2,3)4-5-12(10,9-13)15-6-7-16-17-14/h10,15H,4-8H2,1-3H3.
What are the key properties of 1-(2-azidoethylamino)-2,4,4-trimethylcyclohexane-1-carbonitrile?
1-(2-azidoethylamino)-2,4,4-trimethylcyclohexane-1-carbonitrile has a molecular weight of 235.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethylamino)-2,4,4-trimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 81321554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).