1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride

C17H25ClN2O — CID 119951607

IUPAC1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride
SMILESCl.NC(CC(=O)N1CC2CCCCC2C1)c1ccccc1
InChIInChI=1S/C17H24N2O.ClH/c18-16(13-6-2-1-3-7-13)10-17(20)19-11-14-8-4-5-9-15(14)12-19;/h1-3,6-7,14-16H,4-5,8-12,18H2;1H
InChIKeyUTDJVHWIBFFJDX-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.15
Rot. Bonds3

About 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride

1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride (PubChem CID 119951607) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride
PubChem CID119951607
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride
SMILESCl.NC(CC(=O)N1CC2CCCCC2C1)c1ccccc1
InChIInChI=1S/C17H24N2O.ClH/c18-16(13-6-2-1-3-7-13)10-17(20)19-11-14-8-4-5-9-15(14)12-19;/h1-3,6-7,14-16H,4-5,8-12,18H2;1H
InChIKeyUTDJVHWIBFFJDX-UHFFFAOYSA-N
XLogP3.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride with MolForge

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Related Compounds

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CID 104897194
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1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride (CID 119951607) is 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride is Cl.NC(CC(=O)N1CC2CCCCC2C1)c1ccccc1.
What is the InChIKey of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride?
The InChIKey is UTDJVHWIBFFJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O.ClH/c18-16(13-6-2-1-3-7-13)10-17(20)19-11-14-8-4-5-9-15(14)12-19;/h1-3,6-7,14-16H,4-5,8-12,18H2;1H.
What are the key properties of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride?
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride has a molecular weight of 308.85 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 119951607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).