5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one

C13H18N2O2 — CID 117340798

IUPAC5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one
SMILESCC(CN)c1ccc2oc(=O)n(C(C)C)c2c1
InChIInChI=1S/C13H18N2O2/c1-8(2)15-11-6-10(9(3)7-14)4-5-12(11)17-13(15)16/h4-6,8-9H,7,14H2,1-3H3
InChIKeyKHSWONPKMGHIIJ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.24
Rot. Bonds3

About 5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one

5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one (PubChem CID 117340798) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one
PubChem CID117340798
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one
SMILESCC(CN)c1ccc2oc(=O)n(C(C)C)c2c1
InChIInChI=1S/C13H18N2O2/c1-8(2)15-11-6-10(9(3)7-14)4-5-12(11)17-13(15)16/h4-6,8-9H,7,14H2,1-3H3
InChIKeyKHSWONPKMGHIIJ-UHFFFAOYSA-N
XLogP2.24
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one
CID 117336556
5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one
CID 59379708
5-(aminooxymethyl)-3-propan-2-yl-1,3-benzoxazol-2-one
CID 117317967
5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one
CID 82501887
6-(3-amino-1-hydroxypropyl)-3-propan-2-yl-1,3-benzoxazol-2-one
CID 82341318
methyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate
CID 167310876
ethyl 2-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)oxy]acetate
CID 70842795
5-(3-amino-1,2-oxazol-5-yl)-3-propan-2-yl-1,3-benzoxazol-2-one
CID 117401361
5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82496350
3-propan-2-yl-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 122696847
5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116947662
5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116939680

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one?
The IUPAC name of 5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one (CID 117340798) is 5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one is CC(CN)c1ccc2oc(=O)n(C(C)C)c2c1.
What is the InChIKey of 5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one?
The InChIKey is KHSWONPKMGHIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-8(2)15-11-6-10(9(3)7-14)4-5-12(11)17-13(15)16/h4-6,8-9H,7,14H2,1-3H3.
What are the key properties of 5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one?
5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one has a molecular weight of 234.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one is sourced from PubChem (CID 117340798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).