4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile

C19H19N3O — CID 59164586

IUPAC4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile
SMILESCCCCN(Cc1ccc(C#N)cc1)c1nc2ccccc2o1
InChIInChI=1S/C19H19N3O/c1-2-3-12-22(14-16-10-8-15(13-20)9-11-16)19-21-17-6-4-5-7-18(17)23-19/h4-11H,2-3,12,14H2,1H3
InChIKeyCKDCAWSLDROKOK-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.51
Rot. Bonds6

About 4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile

4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile (PubChem CID 59164586) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile
PubChem CID59164586
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile
SMILESCCCCN(Cc1ccc(C#N)cc1)c1nc2ccccc2o1
InChIInChI=1S/C19H19N3O/c1-2-3-12-22(14-16-10-8-15(13-20)9-11-16)19-21-17-6-4-5-7-18(17)23-19/h4-11H,2-3,12,14H2,1H3
InChIKeyCKDCAWSLDROKOK-UHFFFAOYSA-N
XLogP4.51
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile (CID 59164586) is 4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile is CCCCN(Cc1ccc(C#N)cc1)c1nc2ccccc2o1.
What is the InChIKey of 4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile?
The InChIKey is CKDCAWSLDROKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c1-2-3-12-22(14-16-10-8-15(13-20)9-11-16)19-21-17-6-4-5-7-18(17)23-19/h4-11H,2-3,12,14H2,1H3.
What are the key properties of 4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile?
4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile has a molecular weight of 305.38 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile is sourced from PubChem (CID 59164586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).