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

C12H17N3O2 — CID 116948451

IUPAC6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCNC(CCN)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C12H17N3O2/c1-14-9(5-6-13)8-3-4-10-11(7-8)17-12(16)15(10)2/h3-4,7,9,14H,5-6,13H2,1-2H3
InChIKeyAKTUJVQAORCXEZ-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.74
Rot. Bonds4

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

6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116948451) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID116948451
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCNC(CCN)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C12H17N3O2/c1-14-9(5-6-13)8-3-4-10-11(7-8)17-12(16)15(10)2/h3-4,7,9,14H,5-6,13H2,1-2H3
InChIKeyAKTUJVQAORCXEZ-UHFFFAOYSA-N
XLogP0.74
TPSA73.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
CID 116949489
3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one
CID 116830693
6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341274
6-[methoxy(methylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116961538
3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
CID 62273831
6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115202361
6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
CID 116959922
4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
CID 116940059
6-[3,3-dimethyl-1-(methylamino)butyl]-3-propyl-1,3-benzoxazol-2-one
CID 62299894
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932681
6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one (CID 116948451) is 6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one is CNC(CCN)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is AKTUJVQAORCXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-14-9(5-6-13)8-3-4-10-11(7-8)17-12(16)15(10)2/h3-4,7,9,14H,5-6,13H2,1-2H3.
What are the key properties of 6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one?
6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 235.29 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116948451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).