3-[[3-(1,3-oxazol-2-yl)anilino]methyl]benzonitrile

C17H13N3O — CID 122160064

IUPAC3-[[3-(1,3-oxazol-2-yl)anilino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2cccc(-c3ncco3)c2)c1
InChIInChI=1S/C17H13N3O/c18-11-13-3-1-4-14(9-13)12-20-16-6-2-5-15(10-16)17-19-7-8-21-17/h1-10,20H,12H2
InChIKeyBQUCGKMHBHHOSP-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.83
Rot. Bonds4

About 3-[[3-(1,3-oxazol-2-yl)anilino]methyl]benzonitrile

3-[[3-(1,3-oxazol-2-yl)anilino]methyl]benzonitrile (PubChem CID 122160064) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[[3-(1,3-oxazol-2-yl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(1,3-oxazol-2-yl)anilino]methyl]benzonitrile
PubChem CID122160064
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name3-[[3-(1,3-oxazol-2-yl)anilino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2cccc(-c3ncco3)c2)c1
InChIInChI=1S/C17H13N3O/c18-11-13-3-1-4-14(9-13)12-20-16-6-2-5-15(10-16)17-19-7-8-21-17/h1-10,20H,12H2
InChIKeyBQUCGKMHBHHOSP-UHFFFAOYSA-N
XLogP3.83
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[3-(1,3-oxazol-2-yl)anilino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(quinoxalin-6-ylamino)methyl]benzonitrile
CID 60942879
3-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 107232132
4-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile
CID 28713696
3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
CID 43534977
3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile
CID 113353612
3-[(3-propoxyanilino)methyl]benzonitrile
CID 43435811
3-[(4-iodoanilino)methyl]benzonitrile
CID 28878768
4-[[(3-cyanophenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63883271
3-[(3-cyanoanilino)methyl]benzamide
CID 28580996
2-[(3-cyanophenyl)methylamino]-3-fluoropyridine-4-carboxylic acid
CID 105382240
3-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 114936305
3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile
CID 43229244

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,3-oxazol-2-yl)anilino]methyl]benzonitrile?
The IUPAC name of 3-[[3-(1,3-oxazol-2-yl)anilino]methyl]benzonitrile (CID 122160064) is 3-[[3-(1,3-oxazol-2-yl)anilino]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(1,3-oxazol-2-yl)anilino]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(1,3-oxazol-2-yl)anilino]methyl]benzonitrile is N#Cc1cccc(CNc2cccc(-c3ncco3)c2)c1.
What is the InChIKey of 3-[[3-(1,3-oxazol-2-yl)anilino]methyl]benzonitrile?
The InChIKey is BQUCGKMHBHHOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c18-11-13-3-1-4-14(9-13)12-20-16-6-2-5-15(10-16)17-19-7-8-21-17/h1-10,20H,12H2.
What are the key properties of 3-[[3-(1,3-oxazol-2-yl)anilino]methyl]benzonitrile?
3-[[3-(1,3-oxazol-2-yl)anilino]methyl]benzonitrile has a molecular weight of 275.31 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,3-oxazol-2-yl)anilino]methyl]benzonitrile is sourced from PubChem (CID 122160064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).