6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile

C16H23N5O3 — CID 2804791

IUPAC6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile
SMILESCN(C)CCCNc1ccc([N+](=O)[O-])c(N2CCOCC2)c1C#N
InChIInChI=1S/C16H23N5O3/c1-19(2)7-3-6-18-14-4-5-15(21(22)23)16(13(14)12-17)20-8-10-24-11-9-20/h4-5,18H,3,6-11H2,1-2H3
InChIKeyBXCMFCLCSBQDOX-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.67
Rot. Bonds7

About 6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile

6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile (PubChem CID 2804791) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile.

Molecular Properties

Compound Name6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile
PubChem CID2804791
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile
SMILESCN(C)CCCNc1ccc([N+](=O)[O-])c(N2CCOCC2)c1C#N
InChIInChI=1S/C16H23N5O3/c1-19(2)7-3-6-18-14-4-5-15(21(22)23)16(13(14)12-17)20-8-10-24-11-9-20/h4-5,18H,3,6-11H2,1-2H3
InChIKeyBXCMFCLCSBQDOX-UHFFFAOYSA-N
XLogP1.67
TPSA94.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile?
The IUPAC name of 6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile (CID 2804791) is 6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile.
What is the SMILES notation for 6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile?
The canonical SMILES for 6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile is CN(C)CCCNc1ccc([N+](=O)[O-])c(N2CCOCC2)c1C#N.
What is the InChIKey of 6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile?
The InChIKey is BXCMFCLCSBQDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-19(2)7-3-6-18-14-4-5-15(21(22)23)16(13(14)12-17)20-8-10-24-11-9-20/h4-5,18H,3,6-11H2,1-2H3.
What are the key properties of 6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile?
6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile has a molecular weight of 333.39 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile is sourced from PubChem (CID 2804791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).