4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile

C17H20N6O2 — CID 56795528

IUPAC4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile
SMILESCN(C)CCNc1ncccc1CNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N6O2/c1-22(2)9-8-20-17-14(4-3-7-19-17)12-21-15-6-5-13(11-18)10-16(15)23(24)25/h3-7,10,21H,8-9,12H2,1-2H3,(H,19,20)
InChIKeyUXXYOWRDHCFMJO-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.45
Rot. Bonds8

About 4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile

4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile (PubChem CID 56795528) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile
PubChem CID56795528
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile
SMILESCN(C)CCNc1ncccc1CNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N6O2/c1-22(2)9-8-20-17-14(4-3-7-19-17)12-21-15-6-5-13(11-18)10-16(15)23(24)25/h3-7,10,21H,8-9,12H2,1-2H3,(H,19,20)
InChIKeyUXXYOWRDHCFMJO-UHFFFAOYSA-N
XLogP2.45
TPSA107.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile
CID 34002817
4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965081
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile
CID 43033780
3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile
CID 133270552
4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile
CID 78965596
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
4-[(2,4-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965064
4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile
CID 103721000
4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile
CID 133411413
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile
CID 115886953

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile (CID 56795528) is 4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile is CN(C)CCNc1ncccc1CNc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile?
The InChIKey is UXXYOWRDHCFMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-22(2)9-8-20-17-14(4-3-7-19-17)12-21-15-6-5-13(11-18)10-16(15)23(24)25/h3-7,10,21H,8-9,12H2,1-2H3,(H,19,20).
What are the key properties of 4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile?
4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile has a molecular weight of 340.39 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 56795528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).