(2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone

C18H26N2O — CID 104897452

IUPAC(2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone
SMILESCC1CCN(C(=O)[C@@H](N)c2ccccc2)C2CCCCC12
InChIInChI=1S/C18H26N2O/c1-13-11-12-20(16-10-6-5-9-15(13)16)18(21)17(19)14-7-3-2-4-8-14/h2-4,7-8,13,15-17H,5-6,9-12,19H2,1H3/t13?,15?,16?,17-/m0/s1
InChIKeyQHVOKVKUVOLIDQ-MYGHFWBESA-N
MW286.42 g/mol
LogP3.11
Rot. Bonds2

About (2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone

(2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone (PubChem CID 104897452) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone
PubChem CID104897452
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone
SMILESCC1CCN(C(=O)[C@@H](N)c2ccccc2)C2CCCCC12
InChIInChI=1S/C18H26N2O/c1-13-11-12-20(16-10-6-5-9-15(13)16)18(21)17(19)14-7-3-2-4-8-14/h2-4,7-8,13,15-17H,5-6,9-12,19H2,1H3/t13?,15?,16?,17-/m0/s1
InChIKeyQHVOKVKUVOLIDQ-MYGHFWBESA-N
XLogP3.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone with MolForge

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Related Compounds

2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone
CID 60945116
2-amino-1-(2-methylpiperidin-1-yl)-2-phenylethanone
CID 24694891
(2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-2-phenylethanone
CID 61164920
3-amino-2-methyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one
CID 113416205
1-(2-amino-2-phenylacetyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79369260
1-(2-amino-2-phenylacetyl)-2-methylpiperidine-4-carboxylic acid
CID 106742931
2-amino-1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-phenylethanone
CID 117045936
2-amino-4-methyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentan-1-one
CID 54871473
2-amino-1-(3,4-dimethylpiperidin-1-yl)-2-phenylethanone
CID 86784489
(2R)-2-amino-1-(2,4-dimethylpyrrolidin-1-yl)-2-phenylethanone
CID 103833251
(2R)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-2-phenylethanone
CID 103814599
2-amino-1-(3-cyclopropylmorpholin-4-yl)-2-phenylethanone
CID 91660196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone?
The IUPAC name of (2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone (CID 104897452) is (2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone.
What is the SMILES notation for (2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone?
The canonical SMILES for (2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone is CC1CCN(C(=O)[C@@H](N)c2ccccc2)C2CCCCC12.
What is the InChIKey of (2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone?
The InChIKey is QHVOKVKUVOLIDQ-MYGHFWBESA-N. The full InChI is InChI=1S/C18H26N2O/c1-13-11-12-20(16-10-6-5-9-15(13)16)18(21)17(19)14-7-3-2-4-8-14/h2-4,7-8,13,15-17H,5-6,9-12,19H2,1H3/t13?,15?,16?,17-/m0/s1.
What are the key properties of (2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone?
(2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone has a molecular weight of 286.42 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone is sourced from PubChem (CID 104897452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).