1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile

C13H23N5 — CID 107449337

IUPAC1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCCC(C#N)(NCCCN=[N+]=[N-])C1
InChIInChI=1S/C13H23N5/c1-11(2)12-5-3-6-13(9-12,10-14)16-7-4-8-17-18-15/h11-12,16H,3-9H2,1-2H3
InChIKeyNTAABIJYVNZJRF-UHFFFAOYSA-N
MW249.36 g/mol
LogP3.38
Rot. Bonds6

About 1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile

1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 107449337) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID107449337
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC Name1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCCC(C#N)(NCCCN=[N+]=[N-])C1
InChIInChI=1S/C13H23N5/c1-11(2)12-5-3-6-13(9-12,10-14)16-7-4-8-17-18-15/h11-12,16H,3-9H2,1-2H3
InChIKeyNTAABIJYVNZJRF-UHFFFAOYSA-N
XLogP3.38
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.38
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-propan-2-ylcycloheptane-1-carbonitrile
CID 66190465
1-(3-azidopropylamino)-4-methylcycloheptane-1-carbonitrile
CID 66190467
1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile
CID 66189285
1-[2-(dimethylamino)ethylamino]-3-propan-2-ylcyclohexane-1-carbonitrile
CID 107449291
1-(3-azidopropylamino)-4-methylcyclohexane-1-carbonitrile
CID 66189282
4-(3-azidopropylamino)thiane-4-carbonitrile
CID 66188686
1-(2-azidoethylamino)-4,4-dimethylcycloheptane-1-carbonitrile
CID 66189797
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-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 107449457
1-(2-azidoethylamino)-4-methylcyclohexane-1-carbonitrile
CID 66189386

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile (CID 107449337) is 1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile is CC(C)C1CCCC(C#N)(NCCCN=[N+]=[N-])C1.
What is the InChIKey of 1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is NTAABIJYVNZJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5/c1-11(2)12-5-3-6-13(9-12,10-14)16-7-4-8-17-18-15/h11-12,16H,3-9H2,1-2H3.
What are the key properties of 1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile?
1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 249.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 107449337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).