3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride

C12H17Cl2N3 — CID 122156861

IUPAC3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride
SMILESCN(c1cccc(C#N)c1)C1CCNC1.Cl.Cl
InChIInChI=1S/C12H15N3.2ClH/c1-15(12-5-6-14-9-12)11-4-2-3-10(7-11)8-13;;/h2-4,7,12,14H,5-6,9H2,1H3;2*1H
InChIKeyXZFUEWFZEXCUCG-UHFFFAOYSA-N
MW274.19 g/mol
LogP2.20
Rot. Bonds2

About 3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride

3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride (PubChem CID 122156861) has the molecular formula C12H17Cl2N3 and a molecular weight of 274.19 g/mol. Its IUPAC name is 3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride
PubChem CID122156861
Molecular FormulaC12H17Cl2N3
Molecular Weight274.19 g/mol
Exact Mass273.08
IUPAC Name3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride
SMILESCN(c1cccc(C#N)c1)C1CCNC1.Cl.Cl
InChIInChI=1S/C12H15N3.2ClH/c1-15(12-5-6-14-9-12)11-4-2-3-10(7-11)8-13;;/h2-4,7,12,14H,5-6,9H2,1H3;2*1H
InChIKeyXZFUEWFZEXCUCG-UHFFFAOYSA-N
XLogP2.20
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carbonitrile
CID 71640983
3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile
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3-pyrrolidin-3-ylbenzonitrile;hydrochloride
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2-[methyl(pyrrolidin-3-yl)amino]quinoline-4-carbonitrile
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3-[methyl(methylsulfanyl)amino]benzonitrile
CID 146320456
N-(3-cyanophenyl)-2-[ethyl(pyrrolidin-3-yl)amino]acetamide
CID 63299902
3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79707092
3-(4-fluoro-N-methylanilino)benzonitrile
CID 102816079
3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile
CID 124512100
N-(3-cyanophenyl)-N-methylcycloheptanecarboxamide
CID 62780707
3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane
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4-[2-[methyl(pyrrolidin-3-yl)amino]ethoxy]benzonitrile
CID 55173155

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride?
The IUPAC name of 3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride (CID 122156861) is 3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride.
What is the SMILES notation for 3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride?
The canonical SMILES for 3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride is CN(c1cccc(C#N)c1)C1CCNC1.Cl.Cl.
What is the InChIKey of 3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride?
The InChIKey is XZFUEWFZEXCUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3.2ClH/c1-15(12-5-6-14-9-12)11-4-2-3-10(7-11)8-13;;/h2-4,7,12,14H,5-6,9H2,1H3;2*1H.
What are the key properties of 3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride?
3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride has a molecular weight of 274.19 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride is sourced from PubChem (CID 122156861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).