3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile

C10H18N2O2 — CID 106822514

IUPAC3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile
SMILESCCOC1CC(C#N)(NCCCO)C1
InChIInChI=1S/C10H18N2O2/c1-2-14-9-6-10(7-9,8-11)12-4-3-5-13/h9,12-13H,2-7H2,1H3
InChIKeyICQVSGFFWSODIG-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.42
Rot. Bonds6

About 3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile

3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile (PubChem CID 106822514) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile
PubChem CID106822514
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile
SMILESCCOC1CC(C#N)(NCCCO)C1
InChIInChI=1S/C10H18N2O2/c1-2-14-9-6-10(7-9,8-11)12-4-3-5-13/h9,12-13H,2-7H2,1H3
InChIKeyICQVSGFFWSODIG-UHFFFAOYSA-N
XLogP0.42
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile
CID 106822518
3-ethoxy-1-(2-methylpropylamino)cyclobutane-1-carbonitrile
CID 106822413
3-ethoxy-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carbonitrile
CID 106822496
3-ethoxy-1-(propan-2-ylamino)cyclobutane-1-carbonitrile
CID 106822385
1-(3-hydroxypropylamino)-3-methylcyclohexane-1-carbonitrile
CID 62586972
1-(3-hydroxypropylamino)cyclohexane-1-carbonitrile
CID 28702725
1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile
CID 107429248
1-bromo-3-ethoxycyclobutane-1-carbonitrile
CID 106824047
1-(ethylamino)-3-methoxycyclobutane-1-carbonitrile
CID 106822380
3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile
CID 106822392
1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile
CID 65076348
8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 62588215

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile?
The IUPAC name of 3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile (CID 106822514) is 3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile?
The canonical SMILES for 3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile is CCOC1CC(C#N)(NCCCO)C1.
What is the InChIKey of 3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile?
The InChIKey is ICQVSGFFWSODIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-2-14-9-6-10(7-9,8-11)12-4-3-5-13/h9,12-13H,2-7H2,1H3.
What are the key properties of 3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile?
3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile has a molecular weight of 198.27 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile is sourced from PubChem (CID 106822514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).