4-(3-methoxypropylamino)-2-methylbenzonitrile

C12H16N2O — CID 81273439

IUPAC4-(3-methoxypropylamino)-2-methylbenzonitrile
SMILESCOCCCNc1ccc(C#N)c(C)c1
InChIInChI=1S/C12H16N2O/c1-10-8-12(5-4-11(10)9-13)14-6-3-7-15-2/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyTZJMMELJLKVOLM-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.32
Rot. Bonds5

About 4-(3-methoxypropylamino)-2-methylbenzonitrile

4-(3-methoxypropylamino)-2-methylbenzonitrile (PubChem CID 81273439) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-(3-methoxypropylamino)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(3-methoxypropylamino)-2-methylbenzonitrile
PubChem CID81273439
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-(3-methoxypropylamino)-2-methylbenzonitrile
SMILESCOCCCNc1ccc(C#N)c(C)c1
InChIInChI=1S/C12H16N2O/c1-10-8-12(5-4-11(10)9-13)14-6-3-7-15-2/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyTZJMMELJLKVOLM-UHFFFAOYSA-N
XLogP2.32
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylamino)-2-methylbenzonitrile?
The IUPAC name of 4-(3-methoxypropylamino)-2-methylbenzonitrile (CID 81273439) is 4-(3-methoxypropylamino)-2-methylbenzonitrile.
What is the SMILES notation for 4-(3-methoxypropylamino)-2-methylbenzonitrile?
The canonical SMILES for 4-(3-methoxypropylamino)-2-methylbenzonitrile is COCCCNc1ccc(C#N)c(C)c1.
What is the InChIKey of 4-(3-methoxypropylamino)-2-methylbenzonitrile?
The InChIKey is TZJMMELJLKVOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-10-8-12(5-4-11(10)9-13)14-6-3-7-15-2/h4-5,8,14H,3,6-7H2,1-2H3.
What are the key properties of 4-(3-methoxypropylamino)-2-methylbenzonitrile?
4-(3-methoxypropylamino)-2-methylbenzonitrile has a molecular weight of 204.27 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylamino)-2-methylbenzonitrile is sourced from PubChem (CID 81273439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).