1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride

C17H25ClN2O2 — CID 120667541

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCOC3CCCCC32)cc1.Cl
InChIInChI=1S/C17H24N2O2.ClH/c1-12-6-8-13(9-7-12)16(18)17(20)19-10-11-21-15-5-3-2-4-14(15)19;/h6-9,14-16H,2-5,10-11,18H2,1H3;1H
InChIKeyUXDOBDAJQCRVOY-UHFFFAOYSA-N
MW324.85 g/mol
LogP2.59
Rot. Bonds2

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride (PubChem CID 120667541) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride
PubChem CID120667541
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCOC3CCCCC32)cc1.Cl
InChIInChI=1S/C17H24N2O2.ClH/c1-12-6-8-13(9-7-12)16(18)17(20)19-10-11-21-15-5-3-2-4-14(15)19;/h6-9,14-16H,2-5,10-11,18H2,1H3;1H
InChIKeyUXDOBDAJQCRVOY-UHFFFAOYSA-N
XLogP2.59
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride with MolForge

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Related Compounds

1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-(4-methylphenyl)ethanone
CID 106312449
(2R)-1-[2-amino-2-(4-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 106312491
4-[2-amino-2-(4-methylphenyl)acetyl]morpholine-3-carboxamide
CID 106312666
4-[2-amino-2-(4-methylphenyl)acetyl]morpholine-3-carboxylic acid
CID 106312457
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-phenylpropan-1-one;hydrochloride
CID 119733974
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile
CID 62877028
2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone
CID 106312752
(2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone
CID 99852708
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-methoxypropan-1-one
CID 114144993
2-amino-1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 106312033
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone
CID 62059666
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-sulfanylpropan-1-one
CID 107026890

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride (CID 120667541) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride is Cc1ccc(C(N)C(=O)N2CCOC3CCCCC32)cc1.Cl.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride?
The InChIKey is UXDOBDAJQCRVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.ClH/c1-12-6-8-13(9-7-12)16(18)17(20)19-10-11-21-15-5-3-2-4-14(15)19;/h6-9,14-16H,2-5,10-11,18H2,1H3;1H.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride has a molecular weight of 324.85 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride is sourced from PubChem (CID 120667541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).