2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile

C11H11Cl3N2 — CID 78991401

IUPAC2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile
SMILESCC(C#N)CNCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H11Cl3N2/c1-7(4-15)5-16-6-8-9(12)2-3-10(13)11(8)14/h2-3,7,16H,5-6H2,1H3
InChIKeyXYYYJOSDHNNSBB-UHFFFAOYSA-N
MW277.58 g/mol
LogP3.90
Rot. Bonds4

About 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile

2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile (PubChem CID 78991401) has the molecular formula C11H11Cl3N2 and a molecular weight of 277.58 g/mol. Its IUPAC name is 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile
PubChem CID78991401
Molecular FormulaC11H11Cl3N2
Molecular Weight277.58 g/mol
Exact Mass276.00
IUPAC Name2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile
SMILESCC(C#N)CNCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H11Cl3N2/c1-7(4-15)5-16-6-8-9(12)2-3-10(13)11(8)14/h2-3,7,16H,5-6H2,1H3
InChIKeyXYYYJOSDHNNSBB-UHFFFAOYSA-N
XLogP3.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile 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-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine
CID 115282416
2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol
CID 78971612
2,2-difluoro-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 115405634
1-[(2,3,6-trichlorophenyl)methylamino]pentan-2-ol
CID 115623308
3-[(4-fluorophenyl)methylamino]-2-methylpropanenitrile
CID 43242616
4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine
CID 106007740
N-[4-[(2-cyanopropylamino)methyl]phenyl]acetamide
CID 55101214
2-methyl-1-[(2,3,6-trichlorophenyl)methylamino]propan-2-ol
CID 78954209
2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanenitrile
CID 82881594
2-methyl-3-[(3-methylfuran-2-yl)methylamino]propanenitrile
CID 104587012
3-[(4-cyclopropylphenyl)methylamino]-2-methylpropanenitrile
CID 79983921
2-methyl-3-[(6-methyl-2-pyridinyl)methylamino]propanenitrile
CID 62321970

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile?
The IUPAC name of 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile (CID 78991401) is 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile?
The canonical SMILES for 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile is CC(C#N)CNCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile?
The InChIKey is XYYYJOSDHNNSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N2/c1-7(4-15)5-16-6-8-9(12)2-3-10(13)11(8)14/h2-3,7,16H,5-6H2,1H3.
What are the key properties of 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile?
2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile has a molecular weight of 277.58 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propanenitrile is sourced from PubChem (CID 78991401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).