4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile

C25H32N4 — CID 18541019

IUPAC4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile
SMILESCN(CCCNc1ccc(C#N)cc1)C1C2CCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C25H32N4/c1-28(15-5-14-27-24-12-8-20(16-26)9-13-24)25-22-10-11-23(25)19-29(18-22)17-21-6-3-2-4-7-21/h2-4,6-9,12-13,22-23,25,27H,5,10-11,14-15,17-19H2,1H3
InChIKeyGBYPDHXVPPOREZ-UHFFFAOYSA-N
MW388.56 g/mol
LogP4.20
Rot. Bonds8

About 4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile

4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile (PubChem CID 18541019) has the molecular formula C25H32N4 and a molecular weight of 388.56 g/mol. Its IUPAC name is 4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile
PubChem CID18541019
Molecular FormulaC25H32N4
Molecular Weight388.56 g/mol
Exact Mass388.26
IUPAC Name4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile
SMILESCN(CCCNc1ccc(C#N)cc1)C1C2CCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C25H32N4/c1-28(15-5-14-27-24-12-8-20(16-26)9-13-24)25-22-10-11-23(25)19-29(18-22)17-21-6-3-2-4-7-21/h2-4,6-9,12-13,22-23,25,27H,5,10-11,14-15,17-19H2,1H3
InChIKeyGBYPDHXVPPOREZ-UHFFFAOYSA-N
XLogP4.20
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 70151654
4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile
CID 22235360
4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile
CID 69063570
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile
CID 118001381
N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline
CID 69148663
4-[(1-benzylazetidin-3-yl)methoxy]benzonitrile
CID 141369171
N'-(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)-N,N'-dimethylethane-1,2-diamine;hydrochloride
CID 75511156
4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile
CID 66999687
4-(1-benzylpiperidin-4-yl)benzonitrile
CID 70029902
4-(4-cyanoanilino)-N,N-dimethylbutanamide
CID 54983863
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile?
The IUPAC name of 4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile (CID 18541019) is 4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile.
What is the SMILES notation for 4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile?
The canonical SMILES for 4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile is CN(CCCNc1ccc(C#N)cc1)C1C2CCC1CN(Cc1ccccc1)C2.
What is the InChIKey of 4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile?
The InChIKey is GBYPDHXVPPOREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4/c1-28(15-5-14-27-24-12-8-20(16-26)9-13-24)25-22-10-11-23(25)19-29(18-22)17-21-6-3-2-4-7-21/h2-4,6-9,12-13,22-23,25,27H,5,10-11,14-15,17-19H2,1H3.
What are the key properties of 4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile?
4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile has a molecular weight of 388.56 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile is sourced from PubChem (CID 18541019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).