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

C17H25ClN2O2 — CID 119733974

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-phenylpropan-1-one;hydrochloride
SMILESCl.NCC(C(=O)N1CCOC2CCCCC21)c1ccccc1
InChIInChI=1S/C17H24N2O2.ClH/c18-12-14(13-6-2-1-3-7-13)17(20)19-10-11-21-16-9-5-4-8-15(16)19;/h1-3,6-7,14-16H,4-5,8-12,18H2;1H
InChIKeyFPXFLGLNCOCZDT-UHFFFAOYSA-N
MW324.85 g/mol
LogP2.32
Rot. Bonds3

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

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-phenylpropan-1-one;hydrochloride (PubChem CID 119733974) 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)-3-amino-2-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-phenylpropan-1-one;hydrochloride
PubChem CID119733974
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)-3-amino-2-phenylpropan-1-one;hydrochloride
SMILESCl.NCC(C(=O)N1CCOC2CCCCC21)c1ccccc1
InChIInChI=1S/C17H24N2O2.ClH/c18-12-14(13-6-2-1-3-7-13)17(20)19-10-11-21-16-9-5-4-8-15(16)19;/h1-3,6-7,14-16H,4-5,8-12,18H2;1H
InChIKeyFPXFLGLNCOCZDT-UHFFFAOYSA-N
XLogP2.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.32
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)-3-amino-2-phenylpropan-1-one;hydrochloride with MolForge

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Related Compounds

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1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-methoxypropan-1-one
CID 114144993
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one
CID 107471597
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
3-amino-1-(2-methylmorpholin-4-yl)-2-phenylpropan-1-one
CID 62877976
3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one
CID 55139401
N-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 110314561
3-amino-2-phenyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119707250
1-(3-amino-2-phenylpropanoyl)piperidine-3-carboxylic acid
CID 62877152
2-[1-(3-amino-2-phenylpropanoyl)piperidin-4-yl]acetamide;hydrochloride
CID 119727574
4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 65015547
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[4-(aminomethyl)phenyl]methanone
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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)-3-amino-2-phenylpropan-1-one;hydrochloride?
The IUPAC name of 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) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-phenylpropan-1-one;hydrochloride is Cl.NCC(C(=O)N1CCOC2CCCCC21)c1ccccc1.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-phenylpropan-1-one;hydrochloride?
The InChIKey is FPXFLGLNCOCZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.ClH/c18-12-14(13-6-2-1-3-7-13)17(20)19-10-11-21-16-9-5-4-8-15(16)19;/h1-3,6-7,14-16H,4-5,8-12,18H2;1H.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-phenylpropan-1-one;hydrochloride?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-phenylpropan-1-one;hydrochloride has a molecular weight of 324.85 g/mol, XLogP of 2.32, 3 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)-3-amino-2-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 119733974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).