5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one

C14H21N3O2 — CID 115196207

IUPAC5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one
SMILESCNCCNCC(C)(C)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C14H21N3O2/c1-14(2,9-16-7-6-15-3)10-4-5-12-11(8-10)17-13(18)19-12/h4-5,8,15-16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyDODZIYHHMYMHTC-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.21
Rot. Bonds6

About 5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one

5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 115196207) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one
PubChem CID115196207
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one
SMILESCNCCNCC(C)(C)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C14H21N3O2/c1-14(2,9-16-7-6-15-3)10-4-5-12-11(8-10)17-13(18)19-12/h4-5,8,15-16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyDODZIYHHMYMHTC-UHFFFAOYSA-N
XLogP1.21
TPSA70.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea
CID 115193194
2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile
CID 115130684
6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one
CID 115262609
5-(2-hydroxypropan-2-yl)-3H-1,3-benzoxazol-2-one
CID 117283453
N',2-dimethyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propanehydrazide
CID 116847217
5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116839450
5-[(2-hydroxy-2-methylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 83822765
N'-[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]-N-methylethane-1,2-diamine
CID 115196149
5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116869696
5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115131689
5-[1-(3-aminopropylamino)-2-methylpropan-2-yl]-1,3-dihydrobenzimidazol-2-one
CID 115197598
5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one
CID 115214645

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one (CID 115196207) is 5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one is CNCCNCC(C)(C)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is DODZIYHHMYMHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-14(2,9-16-7-6-15-3)10-4-5-12-11(8-10)17-13(18)19-12/h4-5,8,15-16H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one?
5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 263.34 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115196207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).