3-[(3-methoxypropylamino)methyl]benzonitrile

C12H16N2O — CID 28673378

IUPAC3-[(3-methoxypropylamino)methyl]benzonitrile
SMILESCOCCCNCc1cccc(C#N)c1
InChIInChI=1S/C12H16N2O/c1-15-7-3-6-14-10-12-5-2-4-11(8-12)9-13/h2,4-5,8,14H,3,6-7,10H2,1H3
InChIKeySLQWETXVYXRPMJ-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.68
Rot. Bonds6

About 3-[(3-methoxypropylamino)methyl]benzonitrile

3-[(3-methoxypropylamino)methyl]benzonitrile (PubChem CID 28673378) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-[(3-methoxypropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-methoxypropylamino)methyl]benzonitrile
PubChem CID28673378
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-[(3-methoxypropylamino)methyl]benzonitrile
SMILESCOCCCNCc1cccc(C#N)c1
InChIInChI=1S/C12H16N2O/c1-15-7-3-6-14-10-12-5-2-4-11(8-12)9-13/h2,4-5,8,14H,3,6-7,10H2,1H3
InChIKeySLQWETXVYXRPMJ-UHFFFAOYSA-N
XLogP1.68
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3-methoxypropylamino)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-butoxypropylamino)methyl]benzonitrile
CID 83303573
3-[[3-(4-methylphenoxy)propylamino]methyl]benzonitrile
CID 119107049
3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
CID 62843600
3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile
CID 103992538
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
3-[(2-phenoxyethylamino)methyl]benzonitrile
CID 54940215
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039914
3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
CID 113224473
3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile
CID 115491484
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxypropylamino)methyl]benzonitrile?
The IUPAC name of 3-[(3-methoxypropylamino)methyl]benzonitrile (CID 28673378) is 3-[(3-methoxypropylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-methoxypropylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(3-methoxypropylamino)methyl]benzonitrile is COCCCNCc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-methoxypropylamino)methyl]benzonitrile?
The InChIKey is SLQWETXVYXRPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-15-7-3-6-14-10-12-5-2-4-11(8-12)9-13/h2,4-5,8,14H,3,6-7,10H2,1H3.
What are the key properties of 3-[(3-methoxypropylamino)methyl]benzonitrile?
3-[(3-methoxypropylamino)methyl]benzonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxypropylamino)methyl]benzonitrile is sourced from PubChem (CID 28673378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).