3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile

C17H26N2 — CID 63477609

IUPAC3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NC(CC(C)C)CC(C)C
InChIInChI=1S/C17H26N2/c1-12(2)8-16(9-13(3)4)19-17-10-15(11-18)7-6-14(17)5/h6-7,10,12-13,16,19H,8-9H2,1-5H3
InChIKeyMWMQMSDMTFKLPE-UHFFFAOYSA-N
MW258.41 g/mol
LogP4.74
Rot. Bonds6

About 3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile

3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile (PubChem CID 63477609) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile
PubChem CID63477609
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NC(CC(C)C)CC(C)C
InChIInChI=1S/C17H26N2/c1-12(2)8-16(9-13(3)4)19-17-10-15(11-18)7-6-14(17)5/h6-7,10,12-13,16,19H,8-9H2,1-5H3
InChIKeyMWMQMSDMTFKLPE-UHFFFAOYSA-N
XLogP4.74
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-3-(5-methylhexan-2-ylamino)benzonitrile
CID 63477258
3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile
CID 94474811
4-methyl-3-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
CID 63476911
3-(hex-5-en-2-ylamino)-4-methylbenzonitrile
CID 104586742
3-[1-(2,6-dihydroxyphenyl)ethylamino]-4-methylbenzonitrile
CID 107710910
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile
CID 115872017
4-methyl-3-(2-methylhydrazinyl)benzonitrile
CID 143275745
3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile
CID 62104639
4-methyl-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 55037144
4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
CID 62105765
2-(5-cyano-2-methylanilino)-N-(3-methylbutyl)acetamide
CID 47475199

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile?
The IUPAC name of 3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile (CID 63477609) is 3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile.
What is the SMILES notation for 3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile?
The canonical SMILES for 3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile is Cc1ccc(C#N)cc1NC(CC(C)C)CC(C)C.
What is the InChIKey of 3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile?
The InChIKey is MWMQMSDMTFKLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-12(2)8-16(9-13(3)4)19-17-10-15(11-18)7-6-14(17)5/h6-7,10,12-13,16,19H,8-9H2,1-5H3.
What are the key properties of 3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile?
3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile has a molecular weight of 258.41 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile is sourced from PubChem (CID 63477609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).