3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile

C18H20N2 — CID 60756462

IUPAC3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
SMILESCC(C)c1ccc(CNCc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H20N2/c1-14(2)18-8-6-15(7-9-18)12-20-13-17-5-3-4-16(10-17)11-19/h3-10,14,20H,12-13H2,1-2H3
InChIKeyURJFELJLLOCUHO-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.97
Rot. Bonds5

About 3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile

3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile (PubChem CID 60756462) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
PubChem CID60756462
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
SMILESCC(C)c1ccc(CNCc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H20N2/c1-14(2)18-8-6-15(7-9-18)12-20-13-17-5-3-4-16(10-17)11-19/h3-10,14,20H,12-13H2,1-2H3
InChIKeyURJFELJLLOCUHO-UHFFFAOYSA-N
XLogP3.97
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile
CID 82178012
3-methyl-4-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 114480165
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
N-[(3-methylphenyl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 29282807
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 60711205
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712
4-[[(4-propan-2-ylphenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63882717
3-[[1-(4-propylphenyl)ethylamino]methyl]benzonitrile
CID 60918212
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
CID 60756328

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile (CID 60756462) is 3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile is CC(C)c1ccc(CNCc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile?
The InChIKey is URJFELJLLOCUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-14(2)18-8-6-15(7-9-18)12-20-13-17-5-3-4-16(10-17)11-19/h3-10,14,20H,12-13H2,1-2H3.
What are the key properties of 3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile?
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile has a molecular weight of 264.37 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 60756462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).