6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one

C14H19N3O2 — CID 115245618

IUPAC6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one
SMILESNCC1(CN2C(=O)COc3ccc(N)cc32)CCC1
InChIInChI=1S/C14H19N3O2/c15-8-14(4-1-5-14)9-17-11-6-10(16)2-3-12(11)19-7-13(17)18/h2-3,6H,1,4-5,7-9,15-16H2
InChIKeyAMBXEKFWQWMJQO-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.12
Rot. Bonds3

About 6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one

6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one (PubChem CID 115245618) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one
PubChem CID115245618
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one
SMILESNCC1(CN2C(=O)COc3ccc(N)cc32)CCC1
InChIInChI=1S/C14H19N3O2/c15-8-14(4-1-5-14)9-17-11-6-10(16)2-3-12(11)19-7-13(17)18/h2-3,6H,1,4-5,7-9,15-16H2
InChIKeyAMBXEKFWQWMJQO-UHFFFAOYSA-N
XLogP1.12
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one
CID 65007512
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile
CID 115247785
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931
6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one
CID 115209824
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
CID 107703729
6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one
CID 115135141
6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one
CID 43479495
5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile
CID 54965942
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 43479506

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one (CID 115245618) is 6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one is NCC1(CN2C(=O)COc3ccc(N)cc32)CCC1.
What is the InChIKey of 6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is AMBXEKFWQWMJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c15-8-14(4-1-5-14)9-17-11-6-10(16)2-3-12(11)19-7-13(17)18/h2-3,6H,1,4-5,7-9,15-16H2.
What are the key properties of 6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one?
6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 115245618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).