5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one

C14H18N2O2 — CID 115236616

IUPAC5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one
SMILESCC(=O)CCCN(C)Cc1ccc2ncoc2c1
InChIInChI=1S/C14H18N2O2/c1-11(17)4-3-7-16(2)9-12-5-6-13-14(8-12)18-10-15-13/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyCSGDVPPGXWYKOB-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.63
Rot. Bonds6

About 5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one

5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one (PubChem CID 115236616) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one.

Molecular Properties

Compound Name5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one
PubChem CID115236616
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one
SMILESCC(=O)CCCN(C)Cc1ccc2ncoc2c1
InChIInChI=1S/C14H18N2O2/c1-11(17)4-3-7-16(2)9-12-5-6-13-14(8-12)18-10-15-13/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyCSGDVPPGXWYKOB-UHFFFAOYSA-N
XLogP2.63
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine
CID 115199442
1-(1,3-benzoxazol-6-ylmethyl)-1,3-dimethylurea
CID 115169274
N'-(1,3-benzoxazol-6-ylmethyl)-N',2,2-trimethylbutane-1,4-diamine
CID 115204972
3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid
CID 115241766
3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol
CID 115122233
N-(1,3-benzoxazol-6-ylmethyl)-N-methyl-3-(methylamino)propanamide
CID 115153296
2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid
CID 117042722
methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate
CID 115142491
[2-(1,3-benzoxazol-6-yl)ethyl-methylamino]methanol
CID 115229523
3-(1,3-benzoxazol-6-yl)-N-methylpropanehydrazide
CID 116845001
3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline
CID 115211956
3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N,2,2-trimethylpropanamide
CID 115154699

Frequently Asked Questions

What is the IUPAC name of 5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one?
The IUPAC name of 5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one (CID 115236616) is 5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one.
What is the SMILES notation for 5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one?
The canonical SMILES for 5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one is CC(=O)CCCN(C)Cc1ccc2ncoc2c1.
What is the InChIKey of 5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one?
The InChIKey is CSGDVPPGXWYKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11(17)4-3-7-16(2)9-12-5-6-13-14(8-12)18-10-15-13/h5-6,8,10H,3-4,7,9H2,1-2H3.
What are the key properties of 5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one?
5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one is sourced from PubChem (CID 115236616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).