2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile

C17H15N3O — CID 43786394

IUPAC2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
SMILESN#CCOc1cccc(CNc2ccc(CC#N)cc2)c1
InChIInChI=1S/C17H15N3O/c18-9-8-14-4-6-16(7-5-14)20-13-15-2-1-3-17(12-15)21-11-10-19/h1-7,12,20H,8,11,13H2
InChIKeyDDSPBSMWIAGWNJ-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.27
Rot. Bonds6

About 2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile

2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile (PubChem CID 43786394) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
PubChem CID43786394
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
SMILESN#CCOc1cccc(CNc2ccc(CC#N)cc2)c1
InChIInChI=1S/C17H15N3O/c18-9-8-14-4-6-16(7-5-14)20-13-15-2-1-3-17(12-15)21-11-10-19/h1-7,12,20H,8,11,13H2
InChIKeyDDSPBSMWIAGWNJ-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
2-[3-[(4-propan-2-ylanilino)methyl]phenoxy]acetonitrile
CID 43760546
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
CID 43784672
2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721156
2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile
CID 43786086
2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile
CID 43790594
2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile
CID 62815711
2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile
CID 43773657
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
2-[3-[(2-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764488

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile (CID 43786394) is 2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile is N#CCOc1cccc(CNc2ccc(CC#N)cc2)c1.
What is the InChIKey of 2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile?
The InChIKey is DDSPBSMWIAGWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c18-9-8-14-4-6-16(7-5-14)20-13-15-2-1-3-17(12-15)21-11-10-19/h1-7,12,20H,8,11,13H2.
What are the key properties of 2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile?
2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile has a molecular weight of 277.33 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile is sourced from PubChem (CID 43786394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).