5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one

C14H21N3O2 — CID 115202696

IUPAC5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCC(CCN)CN(C)Cc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C14H21N3O2/c1-10(5-6-15)8-17(2)9-11-3-4-13-12(7-11)16-14(18)19-13/h3-4,7,10H,5-6,8-9,15H2,1-2H3,(H,16,18)
InChIKeyMNEHVKPHPLDBSE-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.54
Rot. Bonds6

About 5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one

5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115202696) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID115202696
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCC(CCN)CN(C)Cc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C14H21N3O2/c1-10(5-6-15)8-17(2)9-11-3-4-13-12(7-11)16-14(18)19-13/h3-4,7,10H,5-6,8-9,15H2,1-2H3,(H,16,18)
InChIKeyMNEHVKPHPLDBSE-UHFFFAOYSA-N
XLogP1.54
TPSA75.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid
CID 115219509
6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115196705
6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116924891
N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine
CID 115202689
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylbutane-1,4-diamine
CID 115202644
ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 143679953
N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine
CID 80544192
N-[(4-fluoro-3-methylphenyl)methyl]-N,2-dimethylbutane-1,4-diamine
CID 115202640
N-(2,3-dihydro-1H-inden-5-ylmethyl)-N,2-dimethylbutane-1,4-diamine
CID 115202649
N-methyl-2-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115175819
5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115134173
6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115122241

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one (CID 115202696) is 5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one is CC(CCN)CN(C)Cc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is MNEHVKPHPLDBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10(5-6-15)8-17(2)9-11-3-4-13-12(7-11)16-14(18)19-13/h3-4,7,10H,5-6,8-9,15H2,1-2H3,(H,16,18).
What are the key properties of 5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one?
5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 263.34 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115202696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).