2-(3,3-dimethylbutylamino)-3-methylbenzonitrile

C14H20N2 — CID 107107286

IUPAC2-(3,3-dimethylbutylamino)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCCC(C)(C)C
InChIInChI=1S/C14H20N2/c1-11-6-5-7-12(10-15)13(11)16-9-8-14(2,3)4/h5-7,16H,8-9H2,1-4H3
InChIKeyUMPNTKYZWDHQRN-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.71
Rot. Bonds3

About 2-(3,3-dimethylbutylamino)-3-methylbenzonitrile

2-(3,3-dimethylbutylamino)-3-methylbenzonitrile (PubChem CID 107107286) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylamino)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(3,3-dimethylbutylamino)-3-methylbenzonitrile
PubChem CID107107286
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name2-(3,3-dimethylbutylamino)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCCC(C)(C)C
InChIInChI=1S/C14H20N2/c1-11-6-5-7-12(10-15)13(11)16-9-8-14(2,3)4/h5-7,16H,8-9H2,1-4H3
InChIKeyUMPNTKYZWDHQRN-UHFFFAOYSA-N
XLogP3.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
CID 107111136
2-[3-(ethylamino)propylamino]-3-methylbenzonitrile
CID 107111346
3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile
CID 107107221
2-(hex-5-ynylamino)-3-methylbenzonitrile
CID 106213521
2-(3-ethoxypropylamino)-3-methylbenzonitrile
CID 107106379
2-(2-cyano-6-methylanilino)ethylurea
CID 107107166
2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile
CID 107111117
2-[2-(2-fluorophenyl)ethylamino]-3-methylbenzonitrile
CID 107106323
3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile
CID 107107299
2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile
CID 107111500
3-methyl-2-(2-morpholin-4-ylethylamino)benzonitrile
CID 107106367
3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile
CID 107107037

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutylamino)-3-methylbenzonitrile?
The IUPAC name of 2-(3,3-dimethylbutylamino)-3-methylbenzonitrile (CID 107107286) is 2-(3,3-dimethylbutylamino)-3-methylbenzonitrile.
What is the SMILES notation for 2-(3,3-dimethylbutylamino)-3-methylbenzonitrile?
The canonical SMILES for 2-(3,3-dimethylbutylamino)-3-methylbenzonitrile is Cc1cccc(C#N)c1NCCC(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbutylamino)-3-methylbenzonitrile?
The InChIKey is UMPNTKYZWDHQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-11-6-5-7-12(10-15)13(11)16-9-8-14(2,3)4/h5-7,16H,8-9H2,1-4H3.
What are the key properties of 2-(3,3-dimethylbutylamino)-3-methylbenzonitrile?
2-(3,3-dimethylbutylamino)-3-methylbenzonitrile has a molecular weight of 216.33 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylamino)-3-methylbenzonitrile is sourced from PubChem (CID 107107286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).