2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-5-nitrobenzonitrile

C15H20N4O3 — CID 4841442

IUPAC2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-5-nitrobenzonitrile
SMILESCC(C)(CNc1ccc([N+](=O)[O-])cc1C#N)N1CCOCC1
InChIInChI=1S/C15H20N4O3/c1-15(2,18-5-7-22-8-6-18)11-17-14-4-3-13(19(20)21)9-12(14)10-16/h3-4,9,17H,5-8,11H2,1-2H3
InChIKeyWZCIBTUVWRCNQK-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.99
Rot. Bonds5

About 2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-5-nitrobenzonitrile

2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-5-nitrobenzonitrile (PubChem CID 4841442) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-5-nitrobenzonitrile
PubChem CID4841442
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-5-nitrobenzonitrile
SMILESCC(C)(CNc1ccc([N+](=O)[O-])cc1C#N)N1CCOCC1
InChIInChI=1S/C15H20N4O3/c1-15(2,18-5-7-22-8-6-18)11-17-14-4-3-13(19(20)21)9-12(14)10-16/h3-4,9,17H,5-8,11H2,1-2H3
InChIKeyWZCIBTUVWRCNQK-UHFFFAOYSA-N
XLogP1.99
TPSA91.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-5-nitrobenzonitrile (CID 4841442) is 2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-5-nitrobenzonitrile is CC(C)(CNc1ccc([N+](=O)[O-])cc1C#N)N1CCOCC1.
What is the InChIKey of 2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-5-nitrobenzonitrile?
The InChIKey is WZCIBTUVWRCNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-15(2,18-5-7-22-8-6-18)11-17-14-4-3-13(19(20)21)9-12(14)10-16/h3-4,9,17H,5-8,11H2,1-2H3.
What are the key properties of 2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-5-nitrobenzonitrile?
2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-5-nitrobenzonitrile has a molecular weight of 304.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 4841442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).