1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride

C15H21ClN2O — CID 119788128

IUPAC1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride
SMILESCl.Nc1cccc(C(=O)N2CC3CCCCC3C2)c1
InChIInChI=1S/C15H20N2O.ClH/c16-14-7-3-6-11(8-14)15(18)17-9-12-4-1-2-5-13(12)10-17;/h3,6-8,12-13H,1-2,4-5,9-10,16H2;1H
InChIKeyDODJKOCSKGOUPJ-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.95
Rot. Bonds1

About 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride

1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride (PubChem CID 119788128) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride
PubChem CID119788128
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride
SMILESCl.Nc1cccc(C(=O)N2CC3CCCCC3C2)c1
InChIInChI=1S/C15H20N2O.ClH/c16-14-7-3-6-11(8-14)15(18)17-9-12-4-1-2-5-13(12)10-17;/h3,6-8,12-13H,1-2,4-5,9-10,16H2;1H
InChIKeyDODJKOCSKGOUPJ-UHFFFAOYSA-N
XLogP2.95
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 119676424
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CID 115559904
(3-aminophenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721797
(3-aminophenyl)-(4-cyclopentyloxypiperidin-1-yl)methanone;hydrochloride
CID 119765253
(3-aminophenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 16795093
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride
CID 119881540
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
(3S)-1-(3-aminobenzoyl)piperidine-3-carboxylic acid
CID 81125780
(3-aminophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16778020
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
(3-aminophenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 155682211
(3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride
CID 119783621

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride (CID 119788128) is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride is Cl.Nc1cccc(C(=O)N2CC3CCCCC3C2)c1.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride?
The InChIKey is DODJKOCSKGOUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.ClH/c16-14-7-3-6-11(8-14)15(18)17-9-12-4-1-2-5-13(12)10-17;/h3,6-8,12-13H,1-2,4-5,9-10,16H2;1H.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride?
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride has a molecular weight of 280.80 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride is sourced from PubChem (CID 119788128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).