2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile

C12H16N2O3 — CID 115131011

IUPAC2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile
SMILESCOc1cc(OC)c(CNCC#N)c(OC)c1
InChIInChI=1S/C12H16N2O3/c1-15-9-6-11(16-2)10(8-14-5-4-13)12(7-9)17-3/h6-7,14H,5,8H2,1-3H3
InChIKeyNVORCGNWKYKVFN-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.33
Rot. Bonds6

About 2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile

2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile (PubChem CID 115131011) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile
PubChem CID115131011
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile
SMILESCOc1cc(OC)c(CNCC#N)c(OC)c1
InChIInChI=1S/C12H16N2O3/c1-15-9-6-11(16-2)10(8-14-5-4-13)12(7-9)17-3/h6-7,14H,5,8H2,1-3H3
InChIKeyNVORCGNWKYKVFN-UHFFFAOYSA-N
XLogP1.33
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile 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

[(2,4,6-trimethoxyphenyl)methylamino]methanethiol
CID 115227955
N-methyl-N'-[(2,4,6-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 115195875
N-[(2,4,6-trimethoxyphenyl)methyl]pentan-1-amine
CID 43090921
2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile
CID 116927675
2-(2,4-dimethoxy-6-methylphenyl)acetonitrile
CID 42638625
methyl 3-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 43344264
2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine
CID 60921052
2-cyclopropyl-N-[(2,4,6-trimethoxyphenyl)methyl]propan-1-amine
CID 115592760
2-[(2,4,6-trimethoxyphenyl)methylamino]ethanesulfonamide
CID 43551672
2-methyl-3-methylsulfanyl-N-[(2,4,6-trimethoxyphenyl)methyl]propan-1-amine
CID 63982546
1-(azetidin-3-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 115207558
1-(1H-pyrrol-3-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 71922325

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile?
The IUPAC name of 2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile (CID 115131011) is 2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile.
What is the SMILES notation for 2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile?
The canonical SMILES for 2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile is COc1cc(OC)c(CNCC#N)c(OC)c1.
What is the InChIKey of 2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile?
The InChIKey is NVORCGNWKYKVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-15-9-6-11(16-2)10(8-14-5-4-13)12(7-9)17-3/h6-7,14H,5,8H2,1-3H3.
What are the key properties of 2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile?
2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile has a molecular weight of 236.27 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile is sourced from PubChem (CID 115131011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).