2-amino-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzonitrile

C15H21N3O3 — CID 10062872

IUPAC2-amino-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzonitrile
SMILESCOc1cc(N)c(C#N)cc1OCCCN1CCOCC1
InChIInChI=1S/C15H21N3O3/c1-19-14-10-13(17)12(11-16)9-15(14)21-6-2-3-18-4-7-20-8-5-18/h9-10H,2-8,17H2,1H3
InChIKeyDSPAUOALMSIBJA-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.25
Rot. Bonds6

About 2-amino-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzonitrile

2-amino-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzonitrile (PubChem CID 10062872) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-amino-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzonitrile.

Molecular Properties

Compound Name2-amino-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzonitrile
PubChem CID10062872
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-amino-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzonitrile
SMILESCOc1cc(N)c(C#N)cc1OCCCN1CCOCC1
InChIInChI=1S/C15H21N3O3/c1-19-14-10-13(17)12(11-16)9-15(14)21-6-2-3-18-4-7-20-8-5-18/h9-10H,2-8,17H2,1H3
InChIKeyDSPAUOALMSIBJA-UHFFFAOYSA-N
XLogP1.25
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzonitrile?
The IUPAC name of 2-amino-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzonitrile (CID 10062872) is 2-amino-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzonitrile.
What is the SMILES notation for 2-amino-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzonitrile?
The canonical SMILES for 2-amino-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzonitrile is COc1cc(N)c(C#N)cc1OCCCN1CCOCC1.
What is the InChIKey of 2-amino-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzonitrile?
The InChIKey is DSPAUOALMSIBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-19-14-10-13(17)12(11-16)9-15(14)21-6-2-3-18-4-7-20-8-5-18/h9-10H,2-8,17H2,1H3.
What are the key properties of 2-amino-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzonitrile?
2-amino-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzonitrile has a molecular weight of 291.35 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzonitrile is sourced from PubChem (CID 10062872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).