6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one

C12H17N3O2 — CID 116938938

IUPAC6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
SMILESCNC(C)(C)C(N)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H17N3O2/c1-12(2,14-3)10(13)7-4-5-8-9(6-7)17-11(16)15-8/h4-6,10,14H,13H2,1-3H3,(H,15,16)
InChIKeyFEQOATYCBCHCCM-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.12
Rot. Bonds3

About 6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one

6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116938938) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
PubChem CID116938938
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
SMILESCNC(C)(C)C(N)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H17N3O2/c1-12(2,14-3)10(13)7-4-5-8-9(6-7)17-11(16)15-8/h4-6,10,14H,13H2,1-3H3,(H,15,16)
InChIKeyFEQOATYCBCHCCM-UHFFFAOYSA-N
XLogP1.12
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116949062
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
6-[dimethylamino(hydrazinyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116914938
6-(1,4-diamino-4-methylpentyl)-3H-1,3-benzoxazol-2-one
CID 116934795
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
2-amino-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)acetohydrazide
CID 116848980
6-[amino-(4-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140010
6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 116952665
6-[amino-(2,4,5-trimethylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 65151595
6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one
CID 116830424
6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114819848

Frequently Asked Questions

What is the IUPAC name of 6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one (CID 116938938) is 6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one is CNC(C)(C)C(N)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is FEQOATYCBCHCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2,14-3)10(13)7-4-5-8-9(6-7)17-11(16)15-8/h4-6,10,14H,13H2,1-3H3,(H,15,16).
What are the key properties of 6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one?
6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 235.29 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116938938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).