4-(2-amino-4,5-dimethoxyphenyl)morpholine-2-carbonitrile

C13H17N3O3 — CID 83008570

IUPAC4-(2-amino-4,5-dimethoxyphenyl)morpholine-2-carbonitrile
SMILESCOc1cc(N)c(N2CCOC(C#N)C2)cc1OC
InChIInChI=1S/C13H17N3O3/c1-17-12-5-10(15)11(6-13(12)18-2)16-3-4-19-9(7-14)8-16/h5-6,9H,3-4,8,15H2,1-2H3
InChIKeyNOXQWDVDFYHBFQ-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.01
Rot. Bonds3

About 4-(2-amino-4,5-dimethoxyphenyl)morpholine-2-carbonitrile

4-(2-amino-4,5-dimethoxyphenyl)morpholine-2-carbonitrile (PubChem CID 83008570) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(2-amino-4,5-dimethoxyphenyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(2-amino-4,5-dimethoxyphenyl)morpholine-2-carbonitrile
PubChem CID83008570
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-(2-amino-4,5-dimethoxyphenyl)morpholine-2-carbonitrile
SMILESCOc1cc(N)c(N2CCOC(C#N)C2)cc1OC
InChIInChI=1S/C13H17N3O3/c1-17-12-5-10(15)11(6-13(12)18-2)16-3-4-19-9(7-14)8-16/h5-6,9H,3-4,8,15H2,1-2H3
InChIKeyNOXQWDVDFYHBFQ-UHFFFAOYSA-N
XLogP1.01
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4,5-dimethoxyphenyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(2-amino-4,5-dimethoxyphenyl)morpholine-2-carbonitrile (CID 83008570) is 4-(2-amino-4,5-dimethoxyphenyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(2-amino-4,5-dimethoxyphenyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(2-amino-4,5-dimethoxyphenyl)morpholine-2-carbonitrile is COc1cc(N)c(N2CCOC(C#N)C2)cc1OC.
What is the InChIKey of 4-(2-amino-4,5-dimethoxyphenyl)morpholine-2-carbonitrile?
The InChIKey is NOXQWDVDFYHBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-17-12-5-10(15)11(6-13(12)18-2)16-3-4-19-9(7-14)8-16/h5-6,9H,3-4,8,15H2,1-2H3.
What are the key properties of 4-(2-amino-4,5-dimethoxyphenyl)morpholine-2-carbonitrile?
4-(2-amino-4,5-dimethoxyphenyl)morpholine-2-carbonitrile has a molecular weight of 263.30 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4,5-dimethoxyphenyl)morpholine-2-carbonitrile is sourced from PubChem (CID 83008570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).