2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile

C13H18N2O — CID 104761629

IUPAC2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile
SMILESCc1cc(NCCOC(C)C)ccc1C#N
InChIInChI=1S/C13H18N2O/c1-10(2)16-7-6-15-13-5-4-12(9-14)11(3)8-13/h4-5,8,10,15H,6-7H2,1-3H3
InChIKeyMQPICWJJEAHNIZ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.70
Rot. Bonds5

About 2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile

2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile (PubChem CID 104761629) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile.

Molecular Properties

Compound Name2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile
PubChem CID104761629
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile
SMILESCc1cc(NCCOC(C)C)ccc1C#N
InChIInChI=1S/C13H18N2O/c1-10(2)16-7-6-15-13-5-4-12(9-14)11(3)8-13/h4-5,8,10,15H,6-7H2,1-3H3
InChIKeyMQPICWJJEAHNIZ-UHFFFAOYSA-N
XLogP2.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile
CID 114097999
4-(4-methoxybutylamino)-2-methylbenzonitrile
CID 81273563
4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile
CID 81273137
3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 63334301
4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984
3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile
CID 107107221
2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile
CID 81278669
2-methyl-4-(2-phenylethylamino)benzonitrile
CID 81273543
4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline
CID 107573538
4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile
CID 81279522
4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile
CID 115303800
2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile
CID 81277441

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile?
The IUPAC name of 2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile (CID 104761629) is 2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile.
What is the SMILES notation for 2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile?
The canonical SMILES for 2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile is Cc1cc(NCCOC(C)C)ccc1C#N.
What is the InChIKey of 2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile?
The InChIKey is MQPICWJJEAHNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10(2)16-7-6-15-13-5-4-12(9-14)11(3)8-13/h4-5,8,10,15H,6-7H2,1-3H3.
What are the key properties of 2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile?
2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile is sourced from PubChem (CID 104761629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).