[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone

C17H24N2O — CID 102725146

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone
SMILESCc1c(N)cccc1C(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H24N2O/c1-12-14(8-4-9-15(12)18)17(20)19-11-5-7-13-6-2-3-10-16(13)19/h4,8-9,13,16H,2-3,5-7,10-11,18H2,1H3/t13-,16-/m1/s1
InChIKeyBPBWOTZGJMIOJS-CZUORRHYSA-N
MW272.39 g/mol
LogP3.37
Rot. Bonds1

About [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone (PubChem CID 102725146) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone
PubChem CID102725146
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone
SMILESCc1c(N)cccc1C(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H24N2O/c1-12-14(8-4-9-15(12)18)17(20)19-11-5-7-13-6-2-3-10-16(13)19/h4,8-9,13,16H,2-3,5-7,10-11,18H2,1H3/t13-,16-/m1/s1
InChIKeyBPBWOTZGJMIOJS-CZUORRHYSA-N
XLogP3.37
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.37
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

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-hydroxy-2-methylphenyl)methanone
CID 82829954
(3-amino-2-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40788930
(2-amino-6-methylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 61110649
(3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107209984
(3-amino-2-methylphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 55076498
(3-amino-2-methylphenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 43575481
2-(3-amino-2-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895662
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone
CID 80711637
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone
CID 42940489
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone
CID 82753533
(3-amino-2-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 104742142
(3-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 55247851

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone (CID 102725146) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone is Cc1c(N)cccc1C(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone?
The InChIKey is BPBWOTZGJMIOJS-CZUORRHYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-12-14(8-4-9-15(12)18)17(20)19-11-5-7-13-6-2-3-10-16(13)19/h4,8-9,13,16H,2-3,5-7,10-11,18H2,1H3/t13-,16-/m1/s1.
What are the key properties of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone has a molecular weight of 272.39 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone is sourced from PubChem (CID 102725146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).