4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile

C15H17N3O — CID 106372512

IUPAC4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNCc1nc(C)c(C)o1
InChIInChI=1S/C15H17N3O/c1-10-6-13(7-16)4-5-14(10)8-17-9-15-18-11(2)12(3)19-15/h4-6,17H,8-9H2,1-3H3
InChIKeyCZGKNKBSIIUWAF-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.76
Rot. Bonds4

About 4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile

4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile (PubChem CID 106372512) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile
PubChem CID106372512
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNCc1nc(C)c(C)o1
InChIInChI=1S/C15H17N3O/c1-10-6-13(7-16)4-5-14(10)8-17-9-15-18-11(2)12(3)19-15/h4-6,17H,8-9H2,1-3H3
InChIKeyCZGKNKBSIIUWAF-UHFFFAOYSA-N
XLogP2.76
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile
CID 106397893
4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile
CID 106369993
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile
CID 106372653
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479694
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
3-methyl-4-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 114480165
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480280
3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile
CID 114480868
3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile
CID 114479914
3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 103275490
4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-2,6-dimethylphenol
CID 106370332

Frequently Asked Questions

What is the IUPAC name of 4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile (CID 106372512) is 4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CNCc1nc(C)c(C)o1.
What is the InChIKey of 4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile?
The InChIKey is CZGKNKBSIIUWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-10-6-13(7-16)4-5-14(10)8-17-9-15-18-11(2)12(3)19-15/h4-6,17H,8-9H2,1-3H3.
What are the key properties of 4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile?
4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile has a molecular weight of 255.32 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 106372512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).