1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile

C12H21N5 — CID 66189285

IUPAC1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(NCCCN=[N+]=[N-])CC1C
InChIInChI=1S/C12H21N5/c1-10-4-5-12(9-13,8-11(10)2)15-6-3-7-16-17-14/h10-11,15H,3-8H2,1-2H3
InChIKeyQDOCJJUZLMEIDS-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.99
Rot. Bonds5

About 1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile

1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 66189285) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile
PubChem CID66189285
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(NCCCN=[N+]=[N-])CC1C
InChIInChI=1S/C12H21N5/c1-10-4-5-12(9-13,8-11(10)2)15-6-3-7-16-17-14/h10-11,15H,3-8H2,1-2H3
InChIKeyQDOCJJUZLMEIDS-UHFFFAOYSA-N
XLogP2.99
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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'}

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Related Compounds

1-(3-azidopropylamino)-4-methylcyclohexane-1-carbonitrile
CID 66189282
1-(3-azidopropylamino)-4-methylcycloheptane-1-carbonitrile
CID 66190467
1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile
CID 107449337
1-(2-azidoethylamino)-4-methylcyclohexane-1-carbonitrile
CID 66189386
1-(3-azidopropylamino)-4-propan-2-ylcycloheptane-1-carbonitrile
CID 66190465
4-(3-azidopropylamino)thiane-4-carbonitrile
CID 66188686
1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile
CID 106822518
3-(3-azidopropylamino)thiolane-3-carbonitrile
CID 66191470
1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
CID 112682425
1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carboxamide
CID 66167419
1-(2-azidoethylamino)cyclopropane-1-carbonitrile
CID 103439456
1-(2-azidoethylamino)-4-propylcyclohexane-1-carbonitrile
CID 66189787

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile (CID 66189285) is 1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile is CC1CCC(C#N)(NCCCN=[N+]=[N-])CC1C.
What is the InChIKey of 1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is QDOCJJUZLMEIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1-10-4-5-12(9-13,8-11(10)2)15-6-3-7-16-17-14/h10-11,15H,3-8H2,1-2H3.
What are the key properties of 1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile?
1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 235.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 66189285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).