5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile

C14H18N4O2 — CID 75523663

IUPAC5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile
SMILESCN(C)C(CNc1ccc([N+](=O)[O-])c(C#N)c1)C1CC1
InChIInChI=1S/C14H18N4O2/c1-17(2)14(10-3-4-10)9-16-12-5-6-13(18(19)20)11(7-12)8-15/h5-7,10,14,16H,3-4,9H2,1-2H3
InChIKeyIGGZEKFXVCIVMG-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.22
Rot. Bonds6

About 5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile

5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile (PubChem CID 75523663) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile
PubChem CID75523663
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile
SMILESCN(C)C(CNc1ccc([N+](=O)[O-])c(C#N)c1)C1CC1
InChIInChI=1S/C14H18N4O2/c1-17(2)14(10-3-4-10)9-16-12-5-6-13(18(19)20)11(7-12)8-15/h5-7,10,14,16H,3-4,9H2,1-2H3
InChIKeyIGGZEKFXVCIVMG-UHFFFAOYSA-N
XLogP2.22
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.22
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

5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile
CID 97309114
2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile
CID 115500440
2-nitro-5-(2-phenylpropylamino)benzonitrile
CID 104591522
2-nitro-5-(thian-4-ylmethylamino)benzonitrile
CID 104843805
5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
CID 104844189
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile
CID 107296227
5-[(2-methylcyclopentyl)methylamino]-2-nitrobenzonitrile
CID 107418668
5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143
5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500167
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200

Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile (CID 75523663) is 5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile is CN(C)C(CNc1ccc([N+](=O)[O-])c(C#N)c1)C1CC1.
What is the InChIKey of 5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile?
The InChIKey is IGGZEKFXVCIVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-17(2)14(10-3-4-10)9-16-12-5-6-13(18(19)20)11(7-12)8-15/h5-7,10,14,16H,3-4,9H2,1-2H3.
What are the key properties of 5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile?
5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile has a molecular weight of 274.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile is sourced from PubChem (CID 75523663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).