5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one

C14H21N3O2 — CID 115199956

IUPAC5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
SMILESCN(CC(C)(C)CN)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C14H21N3O2/c1-14(2,8-15)9-16(3)10-5-6-12-11(7-10)17(4)13(18)19-12/h5-7H,8-9,15H2,1-4H3
InChIKeyHQEUOYSPWDLIME-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.55
Rot. Bonds4

About 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one

5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 115199956) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
PubChem CID115199956
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
SMILESCN(CC(C)(C)CN)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C14H21N3O2/c1-14(2,8-15)9-16(3)10-5-6-12-11(7-10)17(4)13(18)19-12/h5-7H,8-9,15H2,1-4H3
InChIKeyHQEUOYSPWDLIME-UHFFFAOYSA-N
XLogP1.55
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1-amino-2-methylpropan-2-yl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115131826
5-(dimethylamino)-3-methyl-1,3-benzoxazol-2-one
CID 117043635
5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115120469
2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid
CID 115219367
N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride
CID 119991453
5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one
CID 116835434
1-cyano-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)formamide
CID 115172068
6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115199203
6-[methoxymethyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115258422
5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932683
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
N'-(4-ethylphenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 62258743

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one (CID 115199956) is 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one is CN(CC(C)(C)CN)c1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is HQEUOYSPWDLIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-14(2,8-15)9-16(3)10-5-6-12-11(7-10)17(4)13(18)19-12/h5-7H,8-9,15H2,1-4H3.
What are the key properties of 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one?
5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 263.34 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 115199956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).