2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile

C15H19N3O — CID 115253947

IUPAC2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile
SMILESCCC(C#N)CN(C)Cc1ccc2nc(C)oc2c1
InChIInChI=1S/C15H19N3O/c1-4-12(8-16)9-18(3)10-13-5-6-14-15(7-13)19-11(2)17-14/h5-7,12H,4,9-10H2,1-3H3
InChIKeyZCCGQKCHVURYSZ-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.12
Rot. Bonds5

About 2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile

2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile (PubChem CID 115253947) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile
PubChem CID115253947
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile
SMILESCCC(C#N)CN(C)Cc1ccc2nc(C)oc2c1
InChIInChI=1S/C15H19N3O/c1-4-12(8-16)9-18(3)10-13-5-6-14-15(7-13)19-11(2)17-14/h5-7,12H,4,9-10H2,1-3H3
InChIKeyZCCGQKCHVURYSZ-UHFFFAOYSA-N
XLogP3.12
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butanenitrile
CID 115231847
[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methanol
CID 115229195
N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine
CID 115202689
2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile
CID 115253889
N-ethyl-N'-methyl-N'-[(2-methyl-1,3-benzoxazol-6-yl)methyl]ethane-1,2-diamine
CID 115205939
3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine
CID 117040391
4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol
CID 115217706
N-methyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]acetamide
CID 115191188
2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile
CID 115253887
N-methyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]-1-pyrrolidin-2-ylmethanamine
CID 115208337
2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile
CID 116923733
2-[[methyl-[(2,4,5-trimethylphenyl)methyl]amino]methyl]butanenitrile
CID 115253935

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile?
The IUPAC name of 2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile (CID 115253947) is 2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile.
What is the SMILES notation for 2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile?
The canonical SMILES for 2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile is CCC(C#N)CN(C)Cc1ccc2nc(C)oc2c1.
What is the InChIKey of 2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile?
The InChIKey is ZCCGQKCHVURYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-4-12(8-16)9-18(3)10-13-5-6-14-15(7-13)19-11(2)17-14/h5-7,12H,4,9-10H2,1-3H3.
What are the key properties of 2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile?
2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile has a molecular weight of 257.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile is sourced from PubChem (CID 115253947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).