1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone

C18H20N2O2 — CID 82339338

IUPAC1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone
SMILESCC1CN(C(=O)Cc2ccccc2)c2ccc(CN)cc2O1
InChIInChI=1S/C18H20N2O2/c1-13-12-20(18(21)10-14-5-3-2-4-6-14)16-8-7-15(11-19)9-17(16)22-13/h2-9,13H,10-12,19H2,1H3
InChIKeyCFPZYGBUPQFKMS-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.50
Rot. Bonds3

About 1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone

1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone (PubChem CID 82339338) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone
PubChem CID82339338
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone
SMILESCC1CN(C(=O)Cc2ccccc2)c2ccc(CN)cc2O1
InChIInChI=1S/C18H20N2O2/c1-13-12-20(18(21)10-14-5-3-2-4-6-14)16-8-7-15(11-19)9-17(16)22-13/h2-9,13H,10-12,19H2,1H3
InChIKeyCFPZYGBUPQFKMS-UHFFFAOYSA-N
XLogP2.50
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(aminomethyl)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 82339339
[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-methylphenyl)methanone
CID 82339335
1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82096690
1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 71979716
[2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
CID 82339068
1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one
CID 82339390
2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880552
(2,4-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine
CID 82096688
4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 119335373
(2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 100595132
propyl 2-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate
CID 82339051
3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 166201745

Frequently Asked Questions

What is the IUPAC name of 1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone?
The IUPAC name of 1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone (CID 82339338) is 1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone.
What is the SMILES notation for 1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone?
The canonical SMILES for 1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone is CC1CN(C(=O)Cc2ccccc2)c2ccc(CN)cc2O1.
What is the InChIKey of 1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone?
The InChIKey is CFPZYGBUPQFKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-13-12-20(18(21)10-14-5-3-2-4-6-14)16-8-7-15(11-19)9-17(16)22-13/h2-9,13H,10-12,19H2,1H3.
What are the key properties of 1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone?
1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone has a molecular weight of 296.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone is sourced from PubChem (CID 82339338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).