2-amino-3,6-diethylbenzonitrile;hydrochloride

C11H15ClN2 — CID 82013541

IUPAC2-amino-3,6-diethylbenzonitrile;hydrochloride
SMILESCCc1ccc(CC)c(C#N)c1N.Cl
InChIInChI=1S/C11H14N2.ClH/c1-3-8-5-6-9(4-2)11(13)10(8)7-12;/h5-6H,3-4,13H2,1-2H3;1H
InChIKeyIURACDCRYPHCMK-UHFFFAOYSA-N
MW210.71 g/mol
LogP2.69
Rot. Bonds2

About 2-amino-3,6-diethylbenzonitrile;hydrochloride

2-amino-3,6-diethylbenzonitrile;hydrochloride (PubChem CID 82013541) has the molecular formula C11H15ClN2 and a molecular weight of 210.71 g/mol. Its IUPAC name is 2-amino-3,6-diethylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name2-amino-3,6-diethylbenzonitrile;hydrochloride
PubChem CID82013541
Molecular FormulaC11H15ClN2
Molecular Weight210.71 g/mol
Exact Mass210.09
IUPAC Name2-amino-3,6-diethylbenzonitrile;hydrochloride
SMILESCCc1ccc(CC)c(C#N)c1N.Cl
InChIInChI=1S/C11H14N2.ClH/c1-3-8-5-6-9(4-2)11(13)10(8)7-12;/h5-6H,3-4,13H2,1-2H3;1H
InChIKeyIURACDCRYPHCMK-UHFFFAOYSA-N
XLogP2.69
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.71
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-3,6-diethylbenzonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2,6-diethylbenzonitrile
CID 25067369
2-cyano-3-ethyl-6-hydroxybenzoic acid
CID 118994597
6-(bromomethyl)-2-cyano-3-ethylbenzoic acid
CID 131625098
2-(3-cyano-4-ethyl-2-hydroxyphenyl)acetic acid
CID 131527125
2-(2-cyano-3,6-diethylphenyl)acetic acid
CID 119014105
2,3,6-triethylaniline
CID 21412862
2-amino-4-ethylfuran-3-carbonitrile
CID 3536585
6-ethyl-2,3-bis(trifluoromethyl)benzonitrile
CID 135742790
ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
CID 134615165
2-cyano-3-ethyl-6-methylbenzenesulfonyl chloride
CID 131371747
2-cyano-6-ethyl-3-iodobenzoic acid
CID 118995787
3-chloro-2-cyano-6-ethylbenzoic acid
CID 130775405

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,6-diethylbenzonitrile;hydrochloride?
The IUPAC name of 2-amino-3,6-diethylbenzonitrile;hydrochloride (CID 82013541) is 2-amino-3,6-diethylbenzonitrile;hydrochloride.
What is the SMILES notation for 2-amino-3,6-diethylbenzonitrile;hydrochloride?
The canonical SMILES for 2-amino-3,6-diethylbenzonitrile;hydrochloride is CCc1ccc(CC)c(C#N)c1N.Cl.
What is the InChIKey of 2-amino-3,6-diethylbenzonitrile;hydrochloride?
The InChIKey is IURACDCRYPHCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.ClH/c1-3-8-5-6-9(4-2)11(13)10(8)7-12;/h5-6H,3-4,13H2,1-2H3;1H.
What are the key properties of 2-amino-3,6-diethylbenzonitrile;hydrochloride?
2-amino-3,6-diethylbenzonitrile;hydrochloride has a molecular weight of 210.71 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,6-diethylbenzonitrile;hydrochloride is sourced from PubChem (CID 82013541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).