4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile

C21H19N3O — CID 143226328

IUPAC4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile
SMILESCc1ncc(CNc2ccc(C#N)cc2)cc1OCc1ccccc1
InChIInChI=1S/C21H19N3O/c1-16-21(25-15-18-5-3-2-4-6-18)11-19(13-23-16)14-24-20-9-7-17(12-22)8-10-20/h2-11,13,24H,14-15H2,1H3
InChIKeyBCYRBXXYHIIAHT-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.45
Rot. Bonds6

About 4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile

4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile (PubChem CID 143226328) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile
PubChem CID143226328
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile
SMILESCc1ncc(CNc2ccc(C#N)cc2)cc1OCc1ccccc1
InChIInChI=1S/C21H19N3O/c1-16-21(25-15-18-5-3-2-4-6-18)11-19(13-23-16)14-24-20-9-7-17(12-22)8-10-20/h2-11,13,24H,14-15H2,1H3
InChIKeyBCYRBXXYHIIAHT-UHFFFAOYSA-N
XLogP4.45
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
CID 68644152
4-(anilinomethyl)benzonitrile
CID 11148468
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-[(4-phenylmethoxyphenoxy)methyl]aniline
CID 50888447
4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide
CID 158846449
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697
formic acid;4-(quinolin-3-ylmethylamino)benzonitrile
CID 171677640
3-ethyl-4-phenylmethoxybenzonitrile
CID 56984010
4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile
CID 172914857
4-[[2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
CID 60882909
5-(benzylamino)-N-(4-cyanophenyl)pyridine-2-carboxamide
CID 109188122
4-[(3-iodophenyl)methylamino]benzonitrile
CID 114282750
(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
CID 70003619

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile?
The IUPAC name of 4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile (CID 143226328) is 4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile?
The canonical SMILES for 4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile is Cc1ncc(CNc2ccc(C#N)cc2)cc1OCc1ccccc1.
What is the InChIKey of 4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile?
The InChIKey is BCYRBXXYHIIAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-16-21(25-15-18-5-3-2-4-6-18)11-19(13-23-16)14-24-20-9-7-17(12-22)8-10-20/h2-11,13,24H,14-15H2,1H3.
What are the key properties of 4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile?
4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile has a molecular weight of 329.40 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile is sourced from PubChem (CID 143226328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).