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

C11H19N5 — CID 66190184

IUPAC1-(2-azidoethylamino)-2,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(NCCN=[N+]=[N-])C(C)C1
InChIInChI=1S/C11H19N5/c1-9-3-4-11(8-12,10(2)7-9)14-5-6-15-16-13/h9-10,14H,3-7H2,1-2H3
InChIKeyLRYVZELQRYNRRR-UHFFFAOYSA-N
MW221.31 g/mol
LogP2.60
Rot. Bonds4

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

1-(2-azidoethylamino)-2,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 66190184) has the molecular formula C11H19N5 and a molecular weight of 221.31 g/mol. Its IUPAC name is 1-(2-azidoethylamino)-2,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-azidoethylamino)-2,4-dimethylcyclohexane-1-carbonitrile
PubChem CID66190184
Molecular FormulaC11H19N5
Molecular Weight221.31 g/mol
Exact Mass221.16
IUPAC Name1-(2-azidoethylamino)-2,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(NCCN=[N+]=[N-])C(C)C1
InChIInChI=1S/C11H19N5/c1-9-3-4-11(8-12,10(2)7-9)14-5-6-15-16-13/h9-10,14H,3-7H2,1-2H3
InChIKeyLRYVZELQRYNRRR-UHFFFAOYSA-N
XLogP2.60
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 52.60
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'}

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Related Compounds

1-(2-azidoethylamino)-2-methylcyclohexane-1-carbonitrile
CID 66190378
1-(2-azidoethylamino)-4-methylcyclohexane-1-carbonitrile
CID 66189386
1-(2-azidoethylamino)-2,4,4-trimethylcyclohexane-1-carbonitrile
CID 81321554
1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-carbonitrile
CID 64755355
1-(2-methoxyethylamino)-2,4-dimethylcyclohexane-1-carbonitrile
CID 64754745
1-(3-azidopropylamino)-4-methylcyclohexane-1-carbonitrile
CID 66189282
1-(2-azidoethylamino)cyclopropane-1-carbonitrile
CID 103439456
1-(3-azidopropylamino)-4-methylcycloheptane-1-carbonitrile
CID 66190467
1-(2-azidoethylamino)-4-propylcyclohexane-1-carbonitrile
CID 66189787
3-(3-azidopropylamino)-2-methyloxolane-3-carbonitrile
CID 82717414
3-(3-azidopropylamino)-2-methylthiane-3-carbonitrile
CID 79951037
1-(2-azidoethylamino)-4,4-dimethylcycloheptane-1-carbonitrile
CID 66189797

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethylamino)-2,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-azidoethylamino)-2,4-dimethylcyclohexane-1-carbonitrile (CID 66190184) is 1-(2-azidoethylamino)-2,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-azidoethylamino)-2,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-azidoethylamino)-2,4-dimethylcyclohexane-1-carbonitrile is CC1CCC(C#N)(NCCN=[N+]=[N-])C(C)C1.
What is the InChIKey of 1-(2-azidoethylamino)-2,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is LRYVZELQRYNRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5/c1-9-3-4-11(8-12,10(2)7-9)14-5-6-15-16-13/h9-10,14H,3-7H2,1-2H3.
What are the key properties of 1-(2-azidoethylamino)-2,4-dimethylcyclohexane-1-carbonitrile?
1-(2-azidoethylamino)-2,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 221.31 g/mol, XLogP of 2.60, 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-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 66190184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).