3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile

C14H20N2 — CID 104587379

IUPAC3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile
SMILESCc1cccc(CNCC(C)(C)C#N)c1C
InChIInChI=1S/C14H20N2/c1-11-6-5-7-13(12(11)2)8-16-10-14(3,4)9-15/h5-7,16H,8,10H2,1-4H3
InChIKeyRLHMIWKWVWRDBB-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.94
Rot. Bonds4

About 3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile

3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile (PubChem CID 104587379) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile
PubChem CID104587379
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile
SMILESCc1cccc(CNCC(C)(C)C#N)c1C
InChIInChI=1S/C14H20N2/c1-11-6-5-7-13(12(11)2)8-16-10-14(3,4)9-15/h5-7,16H,8,10H2,1-4H3
InChIKeyRLHMIWKWVWRDBB-UHFFFAOYSA-N
XLogP2.94
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-3-[(2-methylphenyl)methylamino]propanenitrile
CID 104587184
2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile
CID 115234277
4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile
CID 112609120
2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile
CID 104587087
N-[(2,3-dimethylphenyl)methyl]-2-methylpropan-2-amine
CID 60760457
2,2-dimethyl-3-[(2-pyrrolidin-1-ylphenyl)methylamino]propanenitrile
CID 104587166
2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile
CID 106709115
3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile
CID 104587163
3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587185
N-[(2,3-dimethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 60657470
3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 115234028
N-[(2,3-dimethylphenyl)methyl]-2-methylaniline
CID 54944772

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile (CID 104587379) is 3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile is Cc1cccc(CNCC(C)(C)C#N)c1C.
What is the InChIKey of 3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile?
The InChIKey is RLHMIWKWVWRDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-11-6-5-7-13(12(11)2)8-16-10-14(3,4)9-15/h5-7,16H,8,10H2,1-4H3.
What are the key properties of 3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile?
3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile has a molecular weight of 216.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 104587379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).