3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile

C17H15N3O — CID 60917756

IUPAC3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile
SMILESN#CCOc1ccccc1CNCc1cccc(C#N)c1
InChIInChI=1S/C17H15N3O/c18-8-9-21-17-7-2-1-6-16(17)13-20-12-15-5-3-4-14(10-15)11-19/h1-7,10,20H,9,12-13H2
InChIKeyKZOYETZXVOVSNG-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.75
Rot. Bonds6

About 3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile

3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile (PubChem CID 60917756) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile
PubChem CID60917756
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile
SMILESN#CCOc1ccccc1CNCc1cccc(C#N)c1
InChIInChI=1S/C17H15N3O/c18-8-9-21-17-7-2-1-6-16(17)13-20-12-15-5-3-4-14(10-15)11-19/h1-7,10,20H,9,12-13H2
InChIKeyKZOYETZXVOVSNG-UHFFFAOYSA-N
XLogP2.75
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(ethylaminomethyl)phenoxy]acetonitrile
CID 43222823
methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60917853
1-(3-methylphenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28664190
3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
CID 60756328
3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 112554070
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556317
3-[(2-phenoxyethylamino)methyl]benzonitrile
CID 54940215
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
2-[2-[(1,2-oxazol-3-ylmethylamino)methyl]phenoxy]acetonitrile
CID 81170413
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
4-[[(3-cyanophenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63883271

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile (CID 60917756) is 3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile is N#CCOc1ccccc1CNCc1cccc(C#N)c1.
What is the InChIKey of 3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile?
The InChIKey is KZOYETZXVOVSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c18-8-9-21-17-7-2-1-6-16(17)13-20-12-15-5-3-4-14(10-15)11-19/h1-7,10,20H,9,12-13H2.
What are the key properties of 3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile?
3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile has a molecular weight of 277.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 60917756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).