3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile

C11H14N4O2 — CID 104717472

IUPAC3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile
SMILESCNCCN(C)c1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O2/c1-13-6-7-14(2)10-5-3-4-9(8-12)11(10)15(16)17/h3-5,13H,6-7H2,1-2H3
InChIKeyBOIQVCGALXRJQE-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.12
Rot. Bonds5

About 3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile

3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile (PubChem CID 104717472) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile
PubChem CID104717472
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile
SMILESCNCCN(C)c1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O2/c1-13-6-7-14(2)10-5-3-4-9(8-12)11(10)15(16)17/h3-5,13H,6-7H2,1-2H3
InChIKeyBOIQVCGALXRJQE-UHFFFAOYSA-N
XLogP1.12
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.12
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

3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104717320
2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid
CID 107424848
3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile
CID 106642785
2-(3-cyano-2-nitro-N-propylanilino)acetic acid
CID 113444886
N'-(2-iodo-4-nitrophenyl)-N,N'-dimethylethane-1,2-diamine
CID 66093674
2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 55247342
3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80774350
2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide
CID 113444929
2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile
CID 112727031
2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 104717385
3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide
CID 106918451
3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile
CID 104717896

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile?
The IUPAC name of 3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile (CID 104717472) is 3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile.
What is the SMILES notation for 3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile?
The canonical SMILES for 3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile is CNCCN(C)c1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile?
The InChIKey is BOIQVCGALXRJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-13-6-7-14(2)10-5-3-4-9(8-12)11(10)15(16)17/h3-5,13H,6-7H2,1-2H3.
What are the key properties of 3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile?
3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile has a molecular weight of 234.26 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile is sourced from PubChem (CID 104717472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).