4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile

C22H29N3 — CID 23934196

IUPAC4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile
SMILESCC(C)(C)c1ccc(CN(CCCN)Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H29N3/c1-22(2,3)21-11-9-20(10-12-21)17-25(14-4-13-23)16-19-7-5-18(15-24)6-8-19/h5-12H,4,13-14,16-17,23H2,1-3H3
InChIKeySZAIYPHNBATTES-UHFFFAOYSA-N
MW335.50 g/mol
LogP4.21
Rot. Bonds7

About 4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile

4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile (PubChem CID 23934196) has the molecular formula C22H29N3 and a molecular weight of 335.50 g/mol. Its IUPAC name is 4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile
PubChem CID23934196
Molecular FormulaC22H29N3
Molecular Weight335.50 g/mol
Exact Mass335.24
IUPAC Name4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile
SMILESCC(C)(C)c1ccc(CN(CCCN)Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H29N3/c1-22(2,3)21-11-9-20(10-12-21)17-25(14-4-13-23)16-19-7-5-18(15-24)6-8-19/h5-12H,4,13-14,16-17,23H2,1-3H3
InChIKeySZAIYPHNBATTES-UHFFFAOYSA-N
XLogP4.21
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(2-aminoethyl)-N'-[(4-tert-butylphenyl)methyl]ethane-1,2-diamine
CID 62924012
4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile
CID 111107293
4-[[propyl(pyridin-4-ylmethyl)amino]methyl]benzonitrile
CID 56721825
4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile
CID 110898500
3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide
CID 39859716
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile
CID 110909459
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile
CID 102267120
4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile
CID 43235146
4-(5-aminopentyl)benzonitrile
CID 19004238
2-[3-[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]propyl]guanidine;N'-(3-aminopropyl)-N'-[(4-tert-butylphenyl)methyl]propane-1,3-diamine;2-[3-[(4-tert-butylphenyl)methylamino]propyl]guanidine;2-[3-[(4-tert-butylphenyl)methyl-[3-(diaminomethylideneamino)propyl]amino]propyl]guanidine;2-[(4-tert-butylphenyl)methyl]guanidine;N'-[(4-tert-butylphenyl)methyl]propane-1,3-diamine
CID 160892348

Frequently Asked Questions

What is the IUPAC name of 4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile (CID 23934196) is 4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile is CC(C)(C)c1ccc(CN(CCCN)Cc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile?
The InChIKey is SZAIYPHNBATTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3/c1-22(2,3)21-11-9-20(10-12-21)17-25(14-4-13-23)16-19-7-5-18(15-24)6-8-19/h5-12H,4,13-14,16-17,23H2,1-3H3.
What are the key properties of 4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile?
4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile has a molecular weight of 335.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 23934196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).