4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile

C30H44N4 — CID 160774709

IUPAC4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile
SMILESCC(C)CN(CC(C)C)c1ccc(C#N)cc1.CCCCN(CCCC)c1ccc(C#N)cc1
InChIInChI=1S/2C15H22N2/c1-12(2)10-17(11-13(3)4)15-7-5-14(9-16)6-8-15;1-3-5-11-17(12-6-4-2)15-9-7-14(13-16)8-10-15/h5-8,12-13H,10-11H2,1-4H3;7-10H,3-6,11-12H2,1-2H3
InChIKeyRZUFLWWGLZWRGY-UHFFFAOYSA-N
MW460.71 g/mol
LogP7.64
Rot. Bonds12

About 4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile

4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile (PubChem CID 160774709) has the molecular formula C30H44N4 and a molecular weight of 460.71 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile.

Molecular Properties

Compound Name4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile
PubChem CID160774709
Molecular FormulaC30H44N4
Molecular Weight460.71 g/mol
Exact Mass460.36
IUPAC Name4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile
SMILESCC(C)CN(CC(C)C)c1ccc(C#N)cc1.CCCCN(CCCC)c1ccc(C#N)cc1
InChIInChI=1S/2C15H22N2/c1-12(2)10-17(11-13(3)4)15-7-5-14(9-16)6-8-15;1-3-5-11-17(12-6-4-2)15-9-7-14(13-16)8-10-15/h5-8,12-13H,10-11H2,1-4H3;7-10H,3-6,11-12H2,1-2H3
InChIKeyRZUFLWWGLZWRGY-UHFFFAOYSA-N
XLogP7.64
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
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N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
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4-[5-[4-(dibutylamino)phenyl]-3H-benzo[e]indol-2-yl]benzonitrile
CID 101172527
N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline
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4-[(N-butylanilino)methyl]-3-methylbenzonitrile
CID 114481226
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CID 87481893

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile?
The IUPAC name of 4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile (CID 160774709) is 4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile.
What is the SMILES notation for 4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile?
The canonical SMILES for 4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile is CC(C)CN(CC(C)C)c1ccc(C#N)cc1.CCCCN(CCCC)c1ccc(C#N)cc1.
What is the InChIKey of 4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile?
The InChIKey is RZUFLWWGLZWRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22N2/c1-12(2)10-17(11-13(3)4)15-7-5-14(9-16)6-8-15;1-3-5-11-17(12-6-4-2)15-9-7-14(13-16)8-10-15/h5-8,12-13H,10-11H2,1-4H3;7-10H,3-6,11-12H2,1-2H3.
What are the key properties of 4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile?
4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile has a molecular weight of 460.71 g/mol, XLogP of 7.64, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile is sourced from PubChem (CID 160774709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).