3-(3-methoxyanilino)propanenitrile

C10H12N2O — CID 2302549

IUPAC3-(3-methoxyanilino)propanenitrile
SMILESCOc1cccc(NCCC#N)c1
InChIInChI=1S/C10H12N2O/c1-13-10-5-2-4-9(8-10)12-7-3-6-11/h2,4-5,8,12H,3,7H2,1H3
InChIKeySJJLNXJJMNKZKF-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.02
Rot. Bonds4

About 3-(3-methoxyanilino)propanenitrile

3-(3-methoxyanilino)propanenitrile (PubChem CID 2302549) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-(3-methoxyanilino)propanenitrile.

Molecular Properties

Compound Name3-(3-methoxyanilino)propanenitrile
PubChem CID2302549
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name3-(3-methoxyanilino)propanenitrile
SMILESCOc1cccc(NCCC#N)c1
InChIInChI=1S/C10H12N2O/c1-13-10-5-2-4-9(8-10)12-7-3-6-11/h2,4-5,8,12H,3,7H2,1H3
InChIKeySJJLNXJJMNKZKF-UHFFFAOYSA-N
XLogP2.02
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.02
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 3-(3-methoxyanilino)propanenitrile?
The IUPAC name of 3-(3-methoxyanilino)propanenitrile (CID 2302549) is 3-(3-methoxyanilino)propanenitrile.
What is the SMILES notation for 3-(3-methoxyanilino)propanenitrile?
The canonical SMILES for 3-(3-methoxyanilino)propanenitrile is COc1cccc(NCCC#N)c1.
What is the InChIKey of 3-(3-methoxyanilino)propanenitrile?
The InChIKey is SJJLNXJJMNKZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-13-10-5-2-4-9(8-10)12-7-3-6-11/h2,4-5,8,12H,3,7H2,1H3.
What are the key properties of 3-(3-methoxyanilino)propanenitrile?
3-(3-methoxyanilino)propanenitrile has a molecular weight of 176.22 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyanilino)propanenitrile is sourced from PubChem (CID 2302549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).