2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile

C13H18N2O2 — CID 115130211

IUPAC2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile
SMILESCOc1cc(C)c(CNC(C)C#N)c(OC)c1
InChIInChI=1S/C13H18N2O2/c1-9-5-11(16-3)6-13(17-4)12(9)8-15-10(2)7-14/h5-6,10,15H,8H2,1-4H3
InChIKeyRSAULUPCSPZMID-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.01
Rot. Bonds5

About 2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile

2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile (PubChem CID 115130211) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile
PubChem CID115130211
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile
SMILESCOc1cc(C)c(CNC(C)C#N)c(OC)c1
InChIInChI=1S/C13H18N2O2/c1-9-5-11(16-3)6-13(17-4)12(9)8-15-10(2)7-14/h5-6,10,15H,8H2,1-4H3
InChIKeyRSAULUPCSPZMID-UHFFFAOYSA-N
XLogP2.01
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile
CID 115130132
2-(2,4-dimethoxy-6-methylphenyl)acetonitrile
CID 42638625
1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide
CID 115172240
N'-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-methylpropane-1,3-diamine
CID 115198564
3-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]propanamide
CID 115173817
2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile
CID 115130128
2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile
CID 115131011
3-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]pentan-2-amine
CID 61463232
N-[(2-bromo-4,6-dimethoxyphenyl)methyl]propan-2-amine
CID 115735467
N-[(2,4-dimethoxy-6-methylphenyl)methyl]carbamoyl chloride
CID 115194702
1,5-dimethoxy-2-(methoxymethyl)-3-methylbenzene
CID 116932273
ethyl 2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 61498510

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile?
The IUPAC name of 2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile (CID 115130211) is 2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile.
What is the SMILES notation for 2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile?
The canonical SMILES for 2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile is COc1cc(C)c(CNC(C)C#N)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile?
The InChIKey is RSAULUPCSPZMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-5-11(16-3)6-13(17-4)12(9)8-15-10(2)7-14/h5-6,10,15H,8H2,1-4H3.
What are the key properties of 2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile?
2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile has a molecular weight of 234.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile is sourced from PubChem (CID 115130211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).