2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile

C15H19N3O — CID 115129810

IUPAC2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile
SMILESCC(C)(C#N)NCC(C)(C)c1ccc2ncoc2c1
InChIInChI=1S/C15H19N3O/c1-14(2,9-18-15(3,4)8-16)11-5-6-12-13(7-11)19-10-17-12/h5-7,10,18H,9H2,1-4H3
InChIKeyZAMCJGPICKZSBG-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.00
Rot. Bonds4

About 2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile

2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile (PubChem CID 115129810) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile
PubChem CID115129810
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile
SMILESCC(C)(C#N)NCC(C)(C)c1ccc2ncoc2c1
InChIInChI=1S/C15H19N3O/c1-14(2,9-18-15(3,4)8-16)11-5-6-12-13(7-11)19-10-17-12/h5-7,10,18H,9H2,1-4H3
InChIKeyZAMCJGPICKZSBG-UHFFFAOYSA-N
XLogP3.00
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-Benzooxazol-7-yl-propyl)-acetamide
CID 22718532
N-[3-(2-Ethyl-benzooxazol-7-yl)-propyl]-acetamide
CID 22718561
N-(3-Benzooxazol-7-yl-propyl)-propionamide
CID 22718564
5-Oxa-7,13-diazatetracyclo[9.3.1.02,10.04,8]pentadeca-2,4(8),6,9-tetraene
CID 9859046
N-[3-(2-Ethyl-benzooxazol-7-yl)-propyl]-butyramide
CID 9970584
N-[3-(2-Ethyl-benzooxazol-7-yl)-propyl]-propionamide
CID 10015475
N-[3-(2-Methyl-benzooxazol-7-yl)-propyl]-propionamide
CID 10332159
N-[[(1R,2R)-2-(2-ethyl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]propanamide
CID 10423378
N-[[(1R,2R)-2-(2-ethyl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide
CID 10446712
N-[2-(2-Methyl-7,8-dihydro-6H-indeno[5,4-d][1,3]oxazol-8-yl)ethyl]propionamide
CID 23725514
N-[2-(2-Ethyl-7,8-dihydro-6H-indeno[5,4-d][1,3]oxazol-8-yl)ethyl]acetamide
CID 23725515
N-[2-(2-Methyl-7,8-dihydro-6H-indeno[5,4-d][1,3]oxazol-8-yl)ethyl]acetamide
CID 23725565

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile?
The IUPAC name of 2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile (CID 115129810) is 2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile.
What is the SMILES notation for 2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile?
The canonical SMILES for 2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile is CC(C)(C#N)NCC(C)(C)c1ccc2ncoc2c1.
What is the InChIKey of 2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile?
The InChIKey is ZAMCJGPICKZSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-14(2,9-18-15(3,4)8-16)11-5-6-12-13(7-11)19-10-17-12/h5-7,10,18H,9H2,1-4H3.
What are the key properties of 2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile?
2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile has a molecular weight of 257.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]-2-methylpropanenitrile is sourced from PubChem (CID 115129810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).