3-amino-4-(3-ethylazetidin-1-yl)benzonitrile

C12H15N3 — CID 79687962

IUPAC3-amino-4-(3-ethylazetidin-1-yl)benzonitrile
SMILESCCC1CN(c2ccc(C#N)cc2N)C1
InChIInChI=1S/C12H15N3/c1-2-9-7-15(8-9)12-4-3-10(6-13)5-11(12)14/h3-5,9H,2,7-8,14H2,1H3
InChIKeyOGLOANABOMDDDP-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.99
Rot. Bonds2

About 3-amino-4-(3-ethylazetidin-1-yl)benzonitrile

3-amino-4-(3-ethylazetidin-1-yl)benzonitrile (PubChem CID 79687962) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-amino-4-(3-ethylazetidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(3-ethylazetidin-1-yl)benzonitrile
PubChem CID79687962
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name3-amino-4-(3-ethylazetidin-1-yl)benzonitrile
SMILESCCC1CN(c2ccc(C#N)cc2N)C1
InChIInChI=1S/C12H15N3/c1-2-9-7-15(8-9)12-4-3-10(6-13)5-11(12)14/h3-5,9H,2,7-8,14H2,1H3
InChIKeyOGLOANABOMDDDP-UHFFFAOYSA-N
XLogP1.99
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(3-propylazetidin-1-yl)benzonitrile
CID 79689685
2-(3-ethylazetidin-1-yl)-5-fluoroaniline
CID 79689428
4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile
CID 113444119
2-(3-ethylazetidin-1-yl)-5-methoxyaniline
CID 79688157
3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile
CID 54985970
3-amino-4-(azepan-1-yl)benzonitrile
CID 43517941
3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile
CID 43518180
4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile
CID 113444261
3-amino-4-(1,4-thiazepan-4-yl)benzonitrile
CID 61419128
3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile
CID 82692311
3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile
CID 30031874
4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 104712099

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-ethylazetidin-1-yl)benzonitrile?
The IUPAC name of 3-amino-4-(3-ethylazetidin-1-yl)benzonitrile (CID 79687962) is 3-amino-4-(3-ethylazetidin-1-yl)benzonitrile.
What is the SMILES notation for 3-amino-4-(3-ethylazetidin-1-yl)benzonitrile?
The canonical SMILES for 3-amino-4-(3-ethylazetidin-1-yl)benzonitrile is CCC1CN(c2ccc(C#N)cc2N)C1.
What is the InChIKey of 3-amino-4-(3-ethylazetidin-1-yl)benzonitrile?
The InChIKey is OGLOANABOMDDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-2-9-7-15(8-9)12-4-3-10(6-13)5-11(12)14/h3-5,9H,2,7-8,14H2,1H3.
What are the key properties of 3-amino-4-(3-ethylazetidin-1-yl)benzonitrile?
3-amino-4-(3-ethylazetidin-1-yl)benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-ethylazetidin-1-yl)benzonitrile is sourced from PubChem (CID 79687962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).