2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile

C20H24N4O2 — CID 46429073

IUPAC2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile
SMILESCCN(CC)C(CNc1ccc([N+](=O)[O-])cc1C#N)Cc1ccccc1
InChIInChI=1S/C20H24N4O2/c1-3-23(4-2)19(12-16-8-6-5-7-9-16)15-22-20-11-10-18(24(25)26)13-17(20)14-21/h5-11,13,19,22H,3-4,12,15H2,1-2H3
InChIKeyZCHXEDBRLXYOND-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.83
Rot. Bonds9

About 2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile

2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile (PubChem CID 46429073) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile
PubChem CID46429073
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile
SMILESCCN(CC)C(CNc1ccc([N+](=O)[O-])cc1C#N)Cc1ccccc1
InChIInChI=1S/C20H24N4O2/c1-3-23(4-2)19(12-16-8-6-5-7-9-16)15-22-20-11-10-18(24(25)26)13-17(20)14-21/h5-11,13,19,22H,3-4,12,15H2,1-2H3
InChIKeyZCHXEDBRLXYOND-UHFFFAOYSA-N
XLogP3.83
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile
CID 31658265
2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile
CID 7922904
(2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide
CID 97327701
2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile
CID 25490406
[(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium
CID 9110106
2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide
CID 47419478
2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile
CID 64539801
4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid
CID 103153739
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile
CID 86807771
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
CID 24903082

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile (CID 46429073) is 2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile is CCN(CC)C(CNc1ccc([N+](=O)[O-])cc1C#N)Cc1ccccc1.
What is the InChIKey of 2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile?
The InChIKey is ZCHXEDBRLXYOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-3-23(4-2)19(12-16-8-6-5-7-9-16)15-22-20-11-10-18(24(25)26)13-17(20)14-21/h5-11,13,19,22H,3-4,12,15H2,1-2H3.
What are the key properties of 2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile?
2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile has a molecular weight of 352.44 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile is sourced from PubChem (CID 46429073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).