6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one

C12H16N2O2 — CID 116924891

IUPAC6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one
SMILESCC(CCN)Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H16N2O2/c1-8(4-5-13)6-9-2-3-10-11(7-9)16-12(15)14-10/h2-3,7-8H,4-6,13H2,1H3,(H,14,15)
InChIKeyVKOLVULPNGXBQV-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.65
Rot. Bonds4

About 6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one

6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one (PubChem CID 116924891) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one
PubChem CID116924891
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one
SMILESCC(CCN)Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H16N2O2/c1-8(4-5-13)6-9-2-3-10-11(7-9)16-12(15)14-10/h2-3,7-8H,4-6,13H2,1H3,(H,14,15)
InChIKeyVKOLVULPNGXBQV-UHFFFAOYSA-N
XLogP1.65
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one
CID 116931128
6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one
CID 82492156
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115198782
6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one
CID 96672161
6-[2-(cyclopropylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 82262597
5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115202696
6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115195471
2-amino-N'-methyl-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanehydrazide
CID 116849572
6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115196705
methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate
CID 82351441
6-(3-amino-2-methylpropyl)-4-chloro-3H-1,3-benzoxazol-2-one
CID 83898979

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one (CID 116924891) is 6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one is CC(CCN)Cc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is VKOLVULPNGXBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8(4-5-13)6-9-2-3-10-11(7-9)16-12(15)14-10/h2-3,7-8H,4-6,13H2,1H3,(H,14,15).
What are the key properties of 6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one?
6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 220.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116924891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).