2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile

C18H17N3 — CID 133498329

IUPAC2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile
SMILESCC(CCc1ccccc1)Nc1c(C#N)cccc1C#N
InChIInChI=1S/C18H17N3/c1-14(10-11-15-6-3-2-4-7-15)21-18-16(12-19)8-5-9-17(18)13-20/h2-9,14,21H,10-11H2,1H3
InChIKeyVUQORNSZVGKPFW-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.86
Rot. Bonds5

About 2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile

2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile (PubChem CID 133498329) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile
PubChem CID133498329
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile
SMILESCC(CCc1ccccc1)Nc1c(C#N)cccc1C#N
InChIInChI=1S/C18H17N3/c1-14(10-11-15-6-3-2-4-7-15)21-18-16(12-19)8-5-9-17(18)13-20/h2-9,14,21H,10-11H2,1H3
InChIKeyVUQORNSZVGKPFW-UHFFFAOYSA-N
XLogP3.86
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-phenylbutan-2-ylamino)pyridazine-4-carbonitrile
CID 80510445
5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile
CID 82708146
3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile
CID 107466700
2,6-dibromo-4-methyl-N-(4-phenylbutan-2-yl)aniline
CID 63425771
4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile
CID 7100783
2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile
CID 86696509
3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile
CID 103508812
2-(hexan-2-ylamino)-3-methoxybenzonitrile
CID 107466667
4-phenylbutan-2-ylhydrazine
CID 28622
N-(4-phenylbutan-2-yl)-4-propan-2-ylaniline
CID 43107704
3-ethynyl-N-(4-phenylbutan-2-yl)aniline
CID 43095441
2-N-methyl-6-N-(4-phenylbutan-2-yl)pyridine-2,6-diamine
CID 80811958

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile (CID 133498329) is 2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile is CC(CCc1ccccc1)Nc1c(C#N)cccc1C#N.
What is the InChIKey of 2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile?
The InChIKey is VUQORNSZVGKPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-14(10-11-15-6-3-2-4-7-15)21-18-16(12-19)8-5-9-17(18)13-20/h2-9,14,21H,10-11H2,1H3.
What are the key properties of 2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile?
2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile has a molecular weight of 275.36 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 133498329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).