[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone

C17H18N2O3 — CID 82339416

IUPAC[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOc3cc(CN)ccc32)cc1
InChIInChI=1S/C17H18N2O3/c1-21-14-5-3-13(4-6-14)17(20)19-8-9-22-16-10-12(11-18)2-7-15(16)19/h2-7,10H,8-9,11,18H2,1H3
InChIKeyHIWXJGVOYJKTBM-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.19
Rot. Bonds3

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

[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone (PubChem CID 82339416) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone
PubChem CID82339416
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOc3cc(CN)ccc32)cc1
InChIInChI=1S/C17H18N2O3/c1-21-14-5-3-13(4-6-14)17(20)19-8-9-22-16-10-12(11-18)2-7-15(16)19/h2-7,10H,8-9,11,18H2,1H3
InChIKeyHIWXJGVOYJKTBM-UHFFFAOYSA-N
XLogP2.19
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(aminomethyl)-2,3-dihydroindol-1-yl]-(4-methoxyphenyl)methanone
CID 53212554
(4-methoxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110639161
1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one
CID 82339400
[7-[2-(2,4-dimethylphenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone
CID 59979398
4-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-5-methyl-3H-1,3-thiazol-2-one
CID 166270660
7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
CID 87302276
(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone
CID 84609318
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one
CID 110737770
2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
CID 82339228
methyl 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate
CID 11653821
propyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate
CID 82339248

Frequently Asked Questions

What is the IUPAC name of [7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone (CID 82339416) is [7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCOc3cc(CN)ccc32)cc1.
What is the InChIKey of [7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone?
The InChIKey is HIWXJGVOYJKTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-21-14-5-3-13(4-6-14)17(20)19-8-9-22-16-10-12(11-18)2-7-15(16)19/h2-7,10H,8-9,11,18H2,1H3.
What are the key properties of [7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone?
[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone has a molecular weight of 298.34 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 82339416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).