1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile

C10H17N5O — CID 106822518

IUPAC1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile
SMILESCCOC1CC(C#N)(NCCCN=[N+]=[N-])C1
InChIInChI=1S/C10H17N5O/c1-2-16-9-6-10(7-9,8-11)13-4-3-5-14-15-12/h9,13H,2-7H2,1H3
InChIKeyRSXMBMFUYIPBJY-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.74
Rot. Bonds7

About 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile

1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile (PubChem CID 106822518) has the molecular formula C10H17N5O and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile
PubChem CID106822518
Molecular FormulaC10H17N5O
Molecular Weight223.28 g/mol
Exact Mass223.14
IUPAC Name1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile
SMILESCCOC1CC(C#N)(NCCCN=[N+]=[N-])C1
InChIInChI=1S/C10H17N5O/c1-2-16-9-6-10(7-9,8-11)13-4-3-5-14-15-12/h9,13H,2-7H2,1H3
InChIKeyRSXMBMFUYIPBJY-UHFFFAOYSA-N
XLogP1.74
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile
CID 106822514
1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
CID 112682425
1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid
CID 106822798
1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxamide
CID 106822803
1-(3-azidopropylamino)-4-methylcyclohexane-1-carbonitrile
CID 66189282
1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carbonitrile
CID 66189285
4-(3-azidopropylamino)thiane-4-carbonitrile
CID 66188686
3-ethoxy-1-(2-methylpropylamino)cyclobutane-1-carbonitrile
CID 106822413
3-(3-azidopropylamino)thiolane-3-carbonitrile
CID 66191470
1-(3-azidopropylamino)-4-methylcycloheptane-1-carbonitrile
CID 66190467
1-(3-azidopropylamino)-3-propan-2-ylcyclohexane-1-carbonitrile
CID 107449337
3-ethoxy-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carbonitrile
CID 106822496

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile?
The IUPAC name of 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile (CID 106822518) is 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile?
The canonical SMILES for 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile is CCOC1CC(C#N)(NCCCN=[N+]=[N-])C1.
What is the InChIKey of 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile?
The InChIKey is RSXMBMFUYIPBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O/c1-2-16-9-6-10(7-9,8-11)13-4-3-5-14-15-12/h9,13H,2-7H2,1H3.
What are the key properties of 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile?
1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile has a molecular weight of 223.28 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile is sourced from PubChem (CID 106822518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).