1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile

C14H25N5 — CID 112682425

IUPAC1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
SMILESCC1(C)CC(C)(C)CC(C#N)(NCCCN=[N+]=[N-])C1
InChIInChI=1S/C14H25N5/c1-12(2)8-13(3,4)10-14(9-12,11-15)17-6-5-7-18-19-16/h17H,5-10H2,1-4H3
InChIKeyXYHZLBHGFFMTIR-UHFFFAOYSA-N
MW263.39 g/mol
LogP3.78
Rot. Bonds5

About 1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile

1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile (PubChem CID 112682425) has the molecular formula C14H25N5 and a molecular weight of 263.39 g/mol. Its IUPAC name is 1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
PubChem CID112682425
Molecular FormulaC14H25N5
Molecular Weight263.39 g/mol
Exact Mass263.21
IUPAC Name1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
SMILESCC1(C)CC(C)(C)CC(C#N)(NCCCN=[N+]=[N-])C1
InChIInChI=1S/C14H25N5/c1-12(2)8-13(3,4)10-14(9-12,11-15)17-6-5-7-18-19-16/h17H,5-10H2,1-4H3
InChIKeyXYHZLBHGFFMTIR-UHFFFAOYSA-N
XLogP3.78
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile (CID 112682425) is 1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile is CC1(C)CC(C)(C)CC(C#N)(NCCCN=[N+]=[N-])C1.
What is the InChIKey of 1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile?
The InChIKey is XYHZLBHGFFMTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5/c1-12(2)8-13(3,4)10-14(9-12,11-15)17-6-5-7-18-19-16/h17H,5-10H2,1-4H3.
What are the key properties of 1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile?
1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile has a molecular weight of 263.39 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 112682425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).