6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one

C14H20N2O2 — CID 116931129

IUPAC6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCC(C)C(CN)Cc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C14H20N2O2/c1-9(2)11(8-15)6-10-4-5-12-13(7-10)18-14(17)16(12)3/h4-5,7,9,11H,6,8,15H2,1-3H3
InChIKeyDZMBXCQYXKELCN-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.90
Rot. Bonds4

About 6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one

6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116931129) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID116931129
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCC(C)C(CN)Cc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C14H20N2O2/c1-9(2)11(8-15)6-10-4-5-12-13(7-10)18-14(17)16(12)3/h4-5,7,9,11H,6,8,15H2,1-3H3
InChIKeyDZMBXCQYXKELCN-UHFFFAOYSA-N
XLogP1.90
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid
CID 116926796
6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one
CID 116931128
6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115119749
6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115225940
6-[(1-amino-3-methylbutan-2-yl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115137950
6-(2-amino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 82494051
6-(methoxymethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932265
2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetohydrazide
CID 116843407
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
3-methyl-6-[[4-(methylamino)phenyl]methyl]-1,3-benzoxazol-2-one
CID 116926141
3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile
CID 116931742

Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one (CID 116931129) is 6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one is CC(C)C(CN)Cc1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is DZMBXCQYXKELCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9(2)11(8-15)6-10-4-5-12-13(7-10)18-14(17)16(12)3/h4-5,7,9,11H,6,8,15H2,1-3H3.
What are the key properties of 6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one?
6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 248.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116931129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).