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

C13H18N2O — CID 107107221

IUPAC3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile
SMILESCc1cccc(C#N)c1NCCOC(C)C
InChIInChI=1S/C13H18N2O/c1-10(2)16-8-7-15-13-11(3)5-4-6-12(13)9-14/h4-6,10,15H,7-8H2,1-3H3
InChIKeyBDGHMQQPHMGWSW-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.70
Rot. Bonds5

About 3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile

3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile (PubChem CID 107107221) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile
PubChem CID107107221
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile
SMILESCc1cccc(C#N)c1NCCOC(C)C
InChIInChI=1S/C13H18N2O/c1-10(2)16-8-7-15-13-11(3)5-4-6-12(13)9-14/h4-6,10,15H,7-8H2,1-3H3
InChIKeyBDGHMQQPHMGWSW-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

3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile
CID 107107299
2-(3-ethoxypropylamino)-3-methylbenzonitrile
CID 107106379
2-(3,3-dimethylbutylamino)-3-methylbenzonitrile
CID 107107286
2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile
CID 104761629
3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile
CID 107107231
2-[3-(ethylamino)propylamino]-3-methylbenzonitrile
CID 107111346
2-(hex-5-ynylamino)-3-methylbenzonitrile
CID 106213521
3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile
CID 107111403
3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 107106759
2-(2-cyano-6-methylanilino)ethylurea
CID 107107166
3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 106417563
2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
CID 107111136

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile?
The IUPAC name of 3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile (CID 107107221) is 3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile.
What is the SMILES notation for 3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile?
The canonical SMILES for 3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile is Cc1cccc(C#N)c1NCCOC(C)C.
What is the InChIKey of 3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile?
The InChIKey is BDGHMQQPHMGWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10(2)16-8-7-15-13-11(3)5-4-6-12(13)9-14/h4-6,10,15H,7-8H2,1-3H3.
What are the key properties of 3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile?
3-methyl-2-(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 3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile is sourced from PubChem (CID 107107221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).