3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile

C16H22N2 — CID 107107037

IUPAC3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCC1C(C)(C)C1(C)C
InChIInChI=1S/C16H22N2/c1-11-7-6-8-12(9-17)14(11)18-10-13-15(2,3)16(13,4)5/h6-8,13,18H,10H2,1-5H3
InChIKeyDDCSOHSIIUOXMV-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.96
Rot. Bonds3

About 3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile

3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile (PubChem CID 107107037) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile
PubChem CID107107037
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCC1C(C)(C)C1(C)C
InChIInChI=1S/C16H22N2/c1-11-7-6-8-12(9-17)14(11)18-10-13-15(2,3)16(13,4)5/h6-8,13,18H,10H2,1-5H3
InChIKeyDDCSOHSIIUOXMV-UHFFFAOYSA-N
XLogP3.96
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 107106883
2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile
CID 114096032
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile
CID 107107023
2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
CID 107111136
2-(3,3-dimethylbutylamino)-3-methylbenzonitrile
CID 107107286
2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid
CID 107106136
2-[3-(ethylamino)propylamino]-3-methylbenzonitrile
CID 107111346
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-methylbenzonitrile
CID 107111140
3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 107106742
2-(hex-5-ynylamino)-3-methylbenzonitrile
CID 106213521
2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
CID 107111087
2-(3-ethoxypropylamino)-3-methylbenzonitrile
CID 107106379

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile?
The IUPAC name of 3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile (CID 107107037) is 3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile?
The canonical SMILES for 3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile is Cc1cccc(C#N)c1NCC1C(C)(C)C1(C)C.
What is the InChIKey of 3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile?
The InChIKey is DDCSOHSIIUOXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-11-7-6-8-12(9-17)14(11)18-10-13-15(2,3)16(13,4)5/h6-8,13,18H,10H2,1-5H3.
What are the key properties of 3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile?
3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile has a molecular weight of 242.37 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile is sourced from PubChem (CID 107107037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).