[7-(aminomethyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]-pyridin-4-ylmethanone

C17H19N3O2 — CID 82339360

IUPAC[7-(aminomethyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]-pyridin-4-ylmethanone
SMILESCC1(C)CN(C(=O)c2ccncc2)c2ccc(CN)cc2O1
InChIInChI=1S/C17H19N3O2/c1-17(2)11-20(16(21)13-5-7-19-8-6-13)14-4-3-12(10-18)9-15(14)22-17/h3-9H,10-11,18H2,1-2H3
InChIKeyKGYMXMNZVKTRFR-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.36
Rot. Bonds2

About [7-(aminomethyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]-pyridin-4-ylmethanone

[7-(aminomethyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]-pyridin-4-ylmethanone (PubChem CID 82339360) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is [7-(aminomethyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[7-(aminomethyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]-pyridin-4-ylmethanone
PubChem CID82339360
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name[7-(aminomethyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]-pyridin-4-ylmethanone
SMILESCC1(C)CN(C(=O)c2ccncc2)c2ccc(CN)cc2O1
InChIInChI=1S/C17H19N3O2/c1-17(2)11-20(16(21)13-5-7-19-8-6-13)14-4-3-12(10-18)9-15(14)22-17/h3-9H,10-11,18H2,1-2H3
InChIKeyKGYMXMNZVKTRFR-UHFFFAOYSA-N
XLogP2.36
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone
CID 82339416
(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 126780431
[2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine
CID 82339135
1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340644
[4-(aminomethyl)phenyl]-[(6S)-2,2,6-trimethylmorpholin-4-yl]methanone
CID 129366969
1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340647
(2,2-dimethyl-3H-1-benzofuran-6-yl)methanamine
CID 82599528
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one
CID 166270660
[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-methylphenyl)methanone
CID 82339335
1-(7-bromo-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 126824870
4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one
CID 166389612

Frequently Asked Questions

What is the IUPAC name of [7-(aminomethyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]-pyridin-4-ylmethanone?
The IUPAC name of [7-(aminomethyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]-pyridin-4-ylmethanone (CID 82339360) is [7-(aminomethyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [7-(aminomethyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [7-(aminomethyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]-pyridin-4-ylmethanone is CC1(C)CN(C(=O)c2ccncc2)c2ccc(CN)cc2O1.
What is the InChIKey of [7-(aminomethyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]-pyridin-4-ylmethanone?
The InChIKey is KGYMXMNZVKTRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-17(2)11-20(16(21)13-5-7-19-8-6-13)14-4-3-12(10-18)9-15(14)22-17/h3-9H,10-11,18H2,1-2H3.
What are the key properties of [7-(aminomethyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]-pyridin-4-ylmethanone?
[7-(aminomethyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]-pyridin-4-ylmethanone has a molecular weight of 297.36 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(aminomethyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 82339360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).