3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile

C14H19N3 — CID 107111505

IUPAC3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCC[C@H]1CCCN1
InChIInChI=1S/C14H19N3/c1-11-4-2-5-12(10-15)14(11)17-9-7-13-6-3-8-16-13/h2,4-5,13,16-17H,3,6-9H2,1H3/t13-/m1/s1
InChIKeyGAASMUWGFZUJSL-CYBMUJFWSA-N
MW229.33 g/mol
LogP2.42
Rot. Bonds4

About 3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile

3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile (PubChem CID 107111505) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
PubChem CID107111505
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCC[C@H]1CCCN1
InChIInChI=1S/C14H19N3/c1-11-4-2-5-12(10-15)14(11)17-9-7-13-6-3-8-16-13/h2,4-5,13,16-17H,3,6-9H2,1H3/t13-/m1/s1
InChIKeyGAASMUWGFZUJSL-CYBMUJFWSA-N
XLogP2.42
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile
CID 107106941
6-(2-pyrrolidin-2-ylethylamino)pyridine-2-carbonitrile
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2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile
CID 107111117
3-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyridin-2-amine
CID 104973363
2-fluoro-6-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 104972838
2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile
CID 114794369
3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile
CID 107111403
2-(3,3-dimethylbutylamino)-3-methylbenzonitrile
CID 107107286
1-(2-cyanophenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]methanesulfonamide
CID 104972605
3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 107111521
3-methyl-2-(2-morpholin-4-ylethylamino)benzonitrile
CID 107106367
3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 107106742

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile?
The IUPAC name of 3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile (CID 107111505) is 3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile?
The canonical SMILES for 3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile is Cc1cccc(C#N)c1NCC[C@H]1CCCN1.
What is the InChIKey of 3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile?
The InChIKey is GAASMUWGFZUJSL-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19N3/c1-11-4-2-5-12(10-15)14(11)17-9-7-13-6-3-8-16-13/h2,4-5,13,16-17H,3,6-9H2,1H3/t13-/m1/s1.
What are the key properties of 3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile?
3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile is sourced from PubChem (CID 107111505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).