2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile

C16H23N3O — CID 83027822

IUPAC2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile
SMILESCCC1(CC)CC(Nc2ccc(C#N)c(N)c2)CCO1
InChIInChI=1S/C16H23N3O/c1-3-16(4-2)10-14(7-8-20-16)19-13-6-5-12(11-17)15(18)9-13/h5-6,9,14,19H,3-4,7-8,10,18H2,1-2H3
InChIKeyQFHURWODTKIKSR-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.29
Rot. Bonds4

About 2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile

2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile (PubChem CID 83027822) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile
PubChem CID83027822
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile
SMILESCCC1(CC)CC(Nc2ccc(C#N)c(N)c2)CCO1
InChIInChI=1S/C16H23N3O/c1-3-16(4-2)10-14(7-8-20-16)19-13-6-5-12(11-17)15(18)9-13/h5-6,9,14,19H,3-4,7-8,10,18H2,1-2H3
InChIKeyQFHURWODTKIKSR-UHFFFAOYSA-N
XLogP3.29
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile?
The IUPAC name of 2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile (CID 83027822) is 2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile?
The canonical SMILES for 2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile is CCC1(CC)CC(Nc2ccc(C#N)c(N)c2)CCO1.
What is the InChIKey of 2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile?
The InChIKey is QFHURWODTKIKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-3-16(4-2)10-14(7-8-20-16)19-13-6-5-12(11-17)15(18)9-13/h5-6,9,14,19H,3-4,7-8,10,18H2,1-2H3.
What are the key properties of 2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile?
2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile has a molecular weight of 273.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile is sourced from PubChem (CID 83027822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).