4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one

C14H21N3O2 — CID 115200043

IUPAC4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
SMILESCC(C)(CN)CN1C(=O)COc2ccc(CN)cc21
InChIInChI=1S/C14H21N3O2/c1-14(2,8-16)9-17-11-5-10(6-15)3-4-12(11)19-7-13(17)18/h3-5H,6-9,15-16H2,1-2H3
InChIKeyLBSIZJJEVOQOMU-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.86
Rot. Bonds4

About 4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one

4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one (PubChem CID 115200043) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
PubChem CID115200043
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
SMILESCC(C)(CN)CN1C(=O)COc2ccc(CN)cc21
InChIInChI=1S/C14H21N3O2/c1-14(2,8-16)9-17-11-5-10(6-15)3-4-12(11)19-7-13(17)18/h3-5H,6-9,15-16H2,1-2H3
InChIKeyLBSIZJJEVOQOMU-UHFFFAOYSA-N
XLogP0.86
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile
CID 115234043
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
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
1-(3-amino-2,2-dimethylpropyl)-5-(aminomethyl)-3H-indol-2-one
CID 115200017
6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one
CID 115135141
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
6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one
CID 82028368
4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one (CID 115200043) is 4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one is CC(C)(CN)CN1C(=O)COc2ccc(CN)cc21.
What is the InChIKey of 4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one?
The InChIKey is LBSIZJJEVOQOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-14(2,8-16)9-17-11-5-10(6-15)3-4-12(11)19-7-13(17)18/h3-5H,6-9,15-16H2,1-2H3.
What are the key properties of 4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one?
4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one has a molecular weight of 263.34 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115200043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).