2-(3-ethoxypropylamino)-3-methylbenzonitrile

C13H18N2O — CID 107106379

IUPAC2-(3-ethoxypropylamino)-3-methylbenzonitrile
SMILESCCOCCCNc1c(C)cccc1C#N
InChIInChI=1S/C13H18N2O/c1-3-16-9-5-8-15-13-11(2)6-4-7-12(13)10-14/h4,6-7,15H,3,5,8-9H2,1-2H3
InChIKeyINTVCLAZKJCIKP-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.71
Rot. Bonds6

About 2-(3-ethoxypropylamino)-3-methylbenzonitrile

2-(3-ethoxypropylamino)-3-methylbenzonitrile (PubChem CID 107106379) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(3-ethoxypropylamino)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-ethoxypropylamino)-3-methylbenzonitrile
PubChem CID107106379
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-(3-ethoxypropylamino)-3-methylbenzonitrile
SMILESCCOCCCNc1c(C)cccc1C#N
InChIInChI=1S/C13H18N2O/c1-3-16-9-5-8-15-13-11(2)6-4-7-12(13)10-14/h4,6-7,15H,3,5,8-9H2,1-2H3
InChIKeyINTVCLAZKJCIKP-UHFFFAOYSA-N
XLogP2.71
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.71
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-[3-(ethylamino)propylamino]-3-methylbenzonitrile
CID 107111346
3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile
CID 107111403
3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile
CID 58445511
3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile
CID 107107299
3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile
CID 107107221
2-(hex-5-ynylamino)-3-methylbenzonitrile
CID 106213521
2-(2-ethoxyethylamino)-3-methoxybenzonitrile
CID 107467427
2-(3,3-dimethylbutylamino)-3-methylbenzonitrile
CID 107107286
2-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 107111865
methyl 6-(2-cyano-6-methylanilino)hexanoate
CID 107111714
ethyl 2-(2-cyano-6-methylanilino)acetate
CID 107106524
3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107106445

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropylamino)-3-methylbenzonitrile?
The IUPAC name of 2-(3-ethoxypropylamino)-3-methylbenzonitrile (CID 107106379) is 2-(3-ethoxypropylamino)-3-methylbenzonitrile.
What is the SMILES notation for 2-(3-ethoxypropylamino)-3-methylbenzonitrile?
The canonical SMILES for 2-(3-ethoxypropylamino)-3-methylbenzonitrile is CCOCCCNc1c(C)cccc1C#N.
What is the InChIKey of 2-(3-ethoxypropylamino)-3-methylbenzonitrile?
The InChIKey is INTVCLAZKJCIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-3-16-9-5-8-15-13-11(2)6-4-7-12(13)10-14/h4,6-7,15H,3,5,8-9H2,1-2H3.
What are the key properties of 2-(3-ethoxypropylamino)-3-methylbenzonitrile?
2-(3-ethoxypropylamino)-3-methylbenzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropylamino)-3-methylbenzonitrile is sourced from PubChem (CID 107106379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).