3-(methylaminomethoxymethyl)benzonitrile

C10H12N2O — CID 175011746

IUPAC3-(methylaminomethoxymethyl)benzonitrile
SMILESCNCOCc1cccc(C#N)c1
InChIInChI=1S/C10H12N2O/c1-12-8-13-7-10-4-2-3-9(5-10)6-11/h2-5,12H,7-8H2,1H3
InChIKeyLDPDLBFIABYEOJ-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.25
Rot. Bonds4

About 3-(methylaminomethoxymethyl)benzonitrile

3-(methylaminomethoxymethyl)benzonitrile (PubChem CID 175011746) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-(methylaminomethoxymethyl)benzonitrile.

Molecular Properties

Compound Name3-(methylaminomethoxymethyl)benzonitrile
PubChem CID175011746
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name3-(methylaminomethoxymethyl)benzonitrile
SMILESCNCOCc1cccc(C#N)c1
InChIInChI=1S/C10H12N2O/c1-12-8-13-7-10-4-2-3-9(5-10)6-11/h2-5,12H,7-8H2,1H3
InChIKeyLDPDLBFIABYEOJ-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[(3-methylphenyl)methoxy]methanamine
CID 142182109
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
3-[(2-amino-2-methylbutoxy)methyl]benzonitrile
CID 64574024
3-(2-aminobutoxymethyl)benzonitrile
CID 82352991
3-[[2-methoxy-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 60888801
3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66402324
3-[[5-methoxy-2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 61267232
3-[[tert-butyl(dimethyl)silyl]oxymethyl]benzonitrile
CID 22050298
3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile
CID 144882319
3-(1-aminopropan-2-yloxymethyl)benzonitrile
CID 82352748
3-propylbenzonitrile
CID 18415311
3-[[2-(methylamino)cyclohexyl]oxymethyl]benzonitrile
CID 102633171

Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethoxymethyl)benzonitrile?
The IUPAC name of 3-(methylaminomethoxymethyl)benzonitrile (CID 175011746) is 3-(methylaminomethoxymethyl)benzonitrile.
What is the SMILES notation for 3-(methylaminomethoxymethyl)benzonitrile?
The canonical SMILES for 3-(methylaminomethoxymethyl)benzonitrile is CNCOCc1cccc(C#N)c1.
What is the InChIKey of 3-(methylaminomethoxymethyl)benzonitrile?
The InChIKey is LDPDLBFIABYEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-12-8-13-7-10-4-2-3-9(5-10)6-11/h2-5,12H,7-8H2,1H3.
What are the key properties of 3-(methylaminomethoxymethyl)benzonitrile?
3-(methylaminomethoxymethyl)benzonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylaminomethoxymethyl)benzonitrile is sourced from PubChem (CID 175011746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).