3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile

C16H22N2O2 — CID 104848224

IUPAC3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile
SMILESCOc1cc(C#N)ccc1NC1CCOC(C(C)C)C1
InChIInChI=1S/C16H22N2O2/c1-11(2)15-9-13(6-7-20-15)18-14-5-4-12(10-17)8-16(14)19-3/h4-5,8,11,13,15,18H,6-7,9H2,1-3H3
InChIKeyCBLGKGGYZQZXIJ-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.18
Rot. Bonds4

About 3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile

3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile (PubChem CID 104848224) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile
PubChem CID104848224
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile
SMILESCOc1cc(C#N)ccc1NC1CCOC(C(C)C)C1
InChIInChI=1S/C16H22N2O2/c1-11(2)15-9-13(6-7-20-15)18-14-5-4-12(10-17)8-16(14)19-3/h4-5,8,11,13,15,18H,6-7,9H2,1-3H3
InChIKeyCBLGKGGYZQZXIJ-UHFFFAOYSA-N
XLogP3.18
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile?
The IUPAC name of 3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile (CID 104848224) is 3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile?
The canonical SMILES for 3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile is COc1cc(C#N)ccc1NC1CCOC(C(C)C)C1.
What is the InChIKey of 3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile?
The InChIKey is CBLGKGGYZQZXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(2)15-9-13(6-7-20-15)18-14-5-4-12(10-17)8-16(14)19-3/h4-5,8,11,13,15,18H,6-7,9H2,1-3H3.
What are the key properties of 3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile?
3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile is sourced from PubChem (CID 104848224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).