3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile

C14H20N2 — CID 61472529

IUPAC3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile
SMILESCCC(Nc1ccc(C#N)cc1C)C(C)C
InChIInChI=1S/C14H20N2/c1-5-13(10(2)3)16-14-7-6-12(9-15)8-11(14)4/h6-8,10,13,16H,5H2,1-4H3
InChIKeyXRYDLYUFVXTFIA-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.71
Rot. Bonds4

About 3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile

3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile (PubChem CID 61472529) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile
PubChem CID61472529
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile
SMILESCCC(Nc1ccc(C#N)cc1C)C(C)C
InChIInChI=1S/C14H20N2/c1-5-13(10(2)3)16-14-7-6-12(9-15)8-11(14)4/h6-8,10,13,16H,5H2,1-4H3
InChIKeyXRYDLYUFVXTFIA-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile
CID 43786535
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile
CID 63733387
4-N,4-N,2-trimethyl-1-N-(2-methylpentan-3-yl)benzene-1,4-diamine
CID 43779641
4-(ethoxyamino)-3-methylbenzonitrile
CID 123976068
3-methyl-4-(methylamino)benzonitrile
CID 23343732
2-methyl-6-(2-methylpentan-3-ylamino)pyridine-4-carbonitrile
CID 114765995
3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile
CID 54953458
3-methyl-4-(1-pyridin-2-ylethylamino)benzonitrile
CID 60929772
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile
CID 60930131

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile?
The IUPAC name of 3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile (CID 61472529) is 3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile.
What is the SMILES notation for 3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile?
The canonical SMILES for 3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile is CCC(Nc1ccc(C#N)cc1C)C(C)C.
What is the InChIKey of 3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile?
The InChIKey is XRYDLYUFVXTFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-5-13(10(2)3)16-14-7-6-12(9-15)8-11(14)4/h6-8,10,13,16H,5H2,1-4H3.
What are the key properties of 3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile?
3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile has a molecular weight of 216.33 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile is sourced from PubChem (CID 61472529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).