3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile

C14H17N3O2 — CID 115234043

IUPAC3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CN1C(=O)COc2ccc(CN)cc21
InChIInChI=1S/C14H17N3O2/c1-14(2,8-16)9-17-11-5-10(6-15)3-4-12(11)19-7-13(17)18/h3-5H,6-7,9,15H2,1-2H3
InChIKeyMBUIRFWSSDQJOY-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.42
Rot. Bonds3

About 3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile

3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile (PubChem CID 115234043) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile
PubChem CID115234043
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CN1C(=O)COc2ccc(CN)cc21
InChIInChI=1S/C14H17N3O2/c1-14(2,8-16)9-17-11-5-10(6-15)3-4-12(11)19-7-13(17)18/h3-5H,6-7,9,15H2,1-2H3
InChIKeyMBUIRFWSSDQJOY-UHFFFAOYSA-N
XLogP1.42
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115200043
6-(aminomethyl)-4-(3-amino-3-methylbutyl)-1,4-benzoxazin-3-one
CID 115200626
6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 115137065
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338795
6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686
6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one
CID 115205853
6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117039962
6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one
CID 115152696
5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile
CID 65257426
6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one
CID 82028368
7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82338823
4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443

Frequently Asked Questions

What is the IUPAC name of 3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile (CID 115234043) is 3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile is CC(C)(C#N)CN1C(=O)COc2ccc(CN)cc21.
What is the InChIKey of 3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile?
The InChIKey is MBUIRFWSSDQJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,8-16)9-17-11-5-10(6-15)3-4-12(11)19-7-13(17)18/h3-5H,6-7,9,15H2,1-2H3.
What are the key properties of 3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile?
3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile has a molecular weight of 259.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 115234043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).