4-[2-(methylamino)ethyl]benzonitrile;hydrochloride

C10H13ClN2 — CID 134690729

IUPAC4-[2-(methylamino)ethyl]benzonitrile;hydrochloride
SMILESCNCCc1ccc(C#N)cc1.Cl
InChIInChI=1S/C10H12N2.ClH/c1-12-7-6-9-2-4-10(8-11)5-3-9;/h2-5,12H,6-7H2,1H3;1H
InChIKeyXKQFSXRWJIFNMH-UHFFFAOYSA-N
MW196.68 g/mol
LogP1.74
Rot. Bonds3

About 4-[2-(methylamino)ethyl]benzonitrile;hydrochloride

4-[2-(methylamino)ethyl]benzonitrile;hydrochloride (PubChem CID 134690729) has the molecular formula C10H13ClN2 and a molecular weight of 196.68 g/mol. Its IUPAC name is 4-[2-(methylamino)ethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[2-(methylamino)ethyl]benzonitrile;hydrochloride
PubChem CID134690729
Molecular FormulaC10H13ClN2
Molecular Weight196.68 g/mol
Exact Mass196.08
IUPAC Name4-[2-(methylamino)ethyl]benzonitrile;hydrochloride
SMILESCNCCc1ccc(C#N)cc1.Cl
InChIInChI=1S/C10H12N2.ClH/c1-12-7-6-9-2-4-10(8-11)5-3-9;/h2-5,12H,6-7H2,1H3;1H
InChIKeyXKQFSXRWJIFNMH-UHFFFAOYSA-N
XLogP1.74
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile
CID 143700295
4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545
N-[2-(4-cyanophenyl)ethyl]formamide;ethane
CID 145433256
ethane;N-methyl-2-[4-(methylaminomethyl)phenyl]ethanamine
CID 145117697
4-[2-(2-methoxyethylamino)ethyl]benzonitrile
CID 64867913
2-(4-cyanophenyl)ethylcarbamic acid
CID 67243316
4-(2-hydroxyethyl)benzonitrile
CID 2800815
ethane;N-methyl-2-(4-propylphenyl)ethanamine
CID 143565028
2-[4-[2-(fluoroamino)ethyl]phenyl]-N-methylethanamine
CID 155050815
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[[4-(methylamino)phenyl]methyl]benzonitrile
CID 147207222
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile
CID 133455339

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylamino)ethyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[2-(methylamino)ethyl]benzonitrile;hydrochloride (CID 134690729) is 4-[2-(methylamino)ethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[2-(methylamino)ethyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[2-(methylamino)ethyl]benzonitrile;hydrochloride is CNCCc1ccc(C#N)cc1.Cl.
What is the InChIKey of 4-[2-(methylamino)ethyl]benzonitrile;hydrochloride?
The InChIKey is XKQFSXRWJIFNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2.ClH/c1-12-7-6-9-2-4-10(8-11)5-3-9;/h2-5,12H,6-7H2,1H3;1H.
What are the key properties of 4-[2-(methylamino)ethyl]benzonitrile;hydrochloride?
4-[2-(methylamino)ethyl]benzonitrile;hydrochloride has a molecular weight of 196.68 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylamino)ethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 134690729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).