3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile

C14H20N2O — CID 107107299

IUPAC3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCCOCC(C)C
InChIInChI=1S/C14H20N2O/c1-11(2)10-17-8-7-16-14-12(3)5-4-6-13(14)9-15/h4-6,11,16H,7-8,10H2,1-3H3
InChIKeyJNTISFRTVBSGJH-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.95
Rot. Bonds6

About 3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile

3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile (PubChem CID 107107299) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile
PubChem CID107107299
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCCOCC(C)C
InChIInChI=1S/C14H20N2O/c1-11(2)10-17-8-7-16-14-12(3)5-4-6-13(14)9-15/h4-6,11,16H,7-8,10H2,1-3H3
InChIKeyJNTISFRTVBSGJH-UHFFFAOYSA-N
XLogP2.95
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile 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

2-[(2-Ethyl-6-methylphenyl)amino]-1-propanol
CID 182298
Benzenamine, 2-ethyl-N-[(1S)-2-methoxy-1-methylethyl]-6-methyl-
CID 10130489
Benzenamine, N-(2-methoxyethyl)-2,6-dimethyl-
CID 170858
2-[(Tetrahydro-2-furanylmethyl)amino]isophthalonitrile
CID 16413661
4-[(2-Methoxyethyl)amino]benzonitrile
CID 28411076
Benzenamine, 2-ethyl-N-(2-methoxy-1-methylethyl)-6-methyl-
CID 65298
Methyl-(2-morpholin-4-yl-benzyl)-amine
CID 7064030
2-Morpholinobenzonitrile
CID 2737012
2-Fluoro-6-(2-hydroxyethylamino)benzonitrile
CID 2804365
Glycine, N-(2,6-diethylphenyl)-, ethyl ester
CID 170107
2',6'-Acetoxylidide, 2-((2-methoxyethyl)amino)-
CID 30958
2',6'-Acetoxylidide, 2-(2-ethoxyethylamino)-
CID 49732

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile?
The IUPAC name of 3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile (CID 107107299) is 3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile?
The canonical SMILES for 3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile is Cc1cccc(C#N)c1NCCOCC(C)C.
What is the InChIKey of 3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile?
The InChIKey is JNTISFRTVBSGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11(2)10-17-8-7-16-14-12(3)5-4-6-13(14)9-15/h4-6,11,16H,7-8,10H2,1-3H3.
What are the key properties of 3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile?
3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile is sourced from PubChem (CID 107107299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).