2-[2-(dimethylamino)ethylamino]-2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile

C13H18N4O4 — CID 84817614

IUPAC2-[2-(dimethylamino)ethylamino]-2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
SMILESCOc1cc(C(C#N)NCCN(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H18N4O4/c1-16(2)5-4-15-10(8-14)9-6-11(17(19)20)13(18)12(7-9)21-3/h6-7,10,15,18H,4-5H2,1-3H3
InChIKeyYGEILIRYQMPSSA-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.02
Rot. Bonds7

About 2-[2-(dimethylamino)ethylamino]-2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile

2-[2-(dimethylamino)ethylamino]-2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile (PubChem CID 84817614) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
PubChem CID84817614
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-[2-(dimethylamino)ethylamino]-2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
SMILESCOc1cc(C(C#N)NCCN(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H18N4O4/c1-16(2)5-4-15-10(8-14)9-6-11(17(19)20)13(18)12(7-9)21-3/h6-7,10,15,18H,4-5H2,1-3H3
InChIKeyYGEILIRYQMPSSA-UHFFFAOYSA-N
XLogP1.02
TPSA111.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.02
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

2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile
CID 116987688
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile
CID 54889344
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171249089
2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 116987650
4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
CID 116987611
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249090
(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306169
4-[(1R)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171208075
4-[(1S)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171227655
4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol
CID 171313762
4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208094

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]-2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile (CID 84817614) is 2-[2-(dimethylamino)ethylamino]-2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile is COc1cc(C(C#N)NCCN(C)C)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile?
The InChIKey is YGEILIRYQMPSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-16(2)5-4-15-10(8-14)9-6-11(17(19)20)13(18)12(7-9)21-3/h6-7,10,15,18H,4-5H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)ethylamino]-2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile?
2-[2-(dimethylamino)ethylamino]-2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile has a molecular weight of 294.31 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile is sourced from PubChem (CID 84817614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).