4-[[[3-[(4-cyanophenyl)methylamino]-1-adamantyl]amino]methyl]benzonitrile

C26H28N4 — CID 170205622

IUPAC4-[[[3-[(4-cyanophenyl)methylamino]-1-adamantyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC23CC4CC(C2)CC(NCc2ccc(C#N)cc2)(C4)C3)cc1
InChIInChI=1S/C26H28N4/c27-14-19-1-5-21(6-2-19)16-29-25-10-23-9-24(11-25)13-26(12-23,18-25)30-17-22-7-3-20(15-28)4-8-22/h1-8,23-24,29-30H,9-13,16-18H2
InChIKeyPYFBAGURXWJVOY-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.40
Rot. Bonds6

About 4-[[[3-[(4-cyanophenyl)methylamino]-1-adamantyl]amino]methyl]benzonitrile

4-[[[3-[(4-cyanophenyl)methylamino]-1-adamantyl]amino]methyl]benzonitrile (PubChem CID 170205622) has the molecular formula C26H28N4 and a molecular weight of 396.54 g/mol. Its IUPAC name is 4-[[[3-[(4-cyanophenyl)methylamino]-1-adamantyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[3-[(4-cyanophenyl)methylamino]-1-adamantyl]amino]methyl]benzonitrile
PubChem CID170205622
Molecular FormulaC26H28N4
Molecular Weight396.54 g/mol
Exact Mass396.23
IUPAC Name4-[[[3-[(4-cyanophenyl)methylamino]-1-adamantyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC23CC4CC(C2)CC(NCc2ccc(C#N)cc2)(C4)C3)cc1
InChIInChI=1S/C26H28N4/c27-14-19-1-5-21(6-2-19)16-29-25-10-23-9-24(11-25)13-26(12-23,18-25)30-17-22-7-3-20(15-28)4-8-22/h1-8,23-24,29-30H,9-13,16-18H2
InChIKeyPYFBAGURXWJVOY-UHFFFAOYSA-N
XLogP4.40
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile
CID 123288938
3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol;hydrochloride
CID 17216740
N-[(4-propan-2-ylphenyl)methyl]adamantan-1-amine
CID 4721713
N-[(4-trimethylsilylphenyl)methyl]adamantan-1-amine
CID 71609932
(2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11375381
N-benzyl-3,5-dimethyladamantan-1-amine
CID 4721832
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[(chloroamino)methyl]benzonitrile;hydrate
CID 142785100
4-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 115584359
(3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 51427600
3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride
CID 163325426
N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319928

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(4-cyanophenyl)methylamino]-1-adamantyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[3-[(4-cyanophenyl)methylamino]-1-adamantyl]amino]methyl]benzonitrile (CID 170205622) is 4-[[[3-[(4-cyanophenyl)methylamino]-1-adamantyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[3-[(4-cyanophenyl)methylamino]-1-adamantyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[3-[(4-cyanophenyl)methylamino]-1-adamantyl]amino]methyl]benzonitrile is N#Cc1ccc(CNC23CC4CC(C2)CC(NCc2ccc(C#N)cc2)(C4)C3)cc1.
What is the InChIKey of 4-[[[3-[(4-cyanophenyl)methylamino]-1-adamantyl]amino]methyl]benzonitrile?
The InChIKey is PYFBAGURXWJVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4/c27-14-19-1-5-21(6-2-19)16-29-25-10-23-9-24(11-25)13-26(12-23,18-25)30-17-22-7-3-20(15-28)4-8-22/h1-8,23-24,29-30H,9-13,16-18H2.
What are the key properties of 4-[[[3-[(4-cyanophenyl)methylamino]-1-adamantyl]amino]methyl]benzonitrile?
4-[[[3-[(4-cyanophenyl)methylamino]-1-adamantyl]amino]methyl]benzonitrile has a molecular weight of 396.54 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[(4-cyanophenyl)methylamino]-1-adamantyl]amino]methyl]benzonitrile is sourced from PubChem (CID 170205622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).